北京化工大学张欣个人主页-教授-教务处（教育教学评价与督导办公室）

论文信息

[+][-]代表性论文

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2030年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2029年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2028年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2027年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2026年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2025年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2024年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-] 2023年

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

[+][-]2023年之前

1. DOI Song, Xin;Pu, Pengxin;Feng, Haisong;Ding, Hu;Deng, Yuan;Ge, Zhen;Zhao, Shiquan;Liu, Tianyong;Yang, Yusen;Wei, Min;Zhang, Xin
Integrating Active Learning and DFT for Fast-Tracking Single-Atom Alloy Catalysts in CO2-to-Fuel Conversion[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2024-10-02
2. DOI Wang, Si;Feng, Haisong;Liu, Tianyong;Deng, Yuan;Zhang, Meng;Zhao, Shiquan;Han, Juan;Zhang, Xin
Theoretical Exploration of the Origin of Alkaline Dependence in the Oxidation of 5-Hydroxymethylfurfural Catalyzed by NiO2Hx[期刊论文]，ACS Catalysis，2024-07-05
3. DOI 张芫婧,王思,杨宇森,王雷,许恩泽,侯全东,赵世权,刘天涌,洪崧,郑黎荣,李峰,张欣,卫敏
A Switchable Hydrogenation Chemoselectivity of Biomass Platform Compounds Based on Solvent Regulation[期刊论文]，Appl. Catal. B-Environ.，2024-06-05
4. DOI Feng, Haisong;Zhang, Xin
Tailored for semi-hydrogenation[期刊论文]，NATURE CATALYSIS，2024-04-26
5. DOI Feng, Haisong;Liu, Wei;Wang, Lei;Xu, Enze;Pang, Donghui;Ren, Zhen;Wang, Si;Zhao, Shiquan;Deng, Yuan;Liu, Tianyong;Yang, Yusen;Zhang, Xin;Li, Feng;Wei, Min
Rational Design and Precise Synthesis of Single-Atom Alloy Catalysts for the Selective Hydrogenation of Nitroarenes[期刊论文]，Advanced Science，2024-04-10
6. DOI 张萌,丰海松,王思,刘天涌,邓园,韩娟,张欣
Screening and Mechanism Exploration of Non-Noble Metal Ni3M Catalysts for Propane Dehydrogenation: The Excellence of Synergistic Effects[期刊论文]，The Journal of Physical Chemistry Lett.ers，2024-03-26
7. DOI 丰海松,刘巍,庞冬会,王雷,张萌,赵世权,张欣,李峰,洪崧,杨宇森,卫敏
Modulation of coordination environment on atomically dispersed Ir catalysts for highly efficient reductive amination[期刊论文]，JOURNAL OF CATALYSIS，2023-12-01
8. DOI Feng, Haisong;Zhang, Meng;Ge, Zhen;Deng, Yuan;Pu, Pengxin;Zhou, Wenyu;Yuan, Hao;Yang, Jing;Li, Feng;Zhang, Xin;Zhang, Yong-Wei
Designing Efficient Single-Atom Alloy Catalysts for Selective C=O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study[期刊论文]，ACS APPLIED MATERIALS & INTERFACES，2023-11-23
9. DOI Wang, Si;Ren, Zhen;Feng, Haisong;Shi, Yawen;Deng, Yuan;Pu, Pengxin;Yang, Yusen;Chen, Lifang;Zhang, Xin
Theoretical investigation on oxygen source for selective oxidation of glycerol at Au/CeO2-x and Pt/CeO2-x interfaces[期刊论文]，Fuel，2023-06-15
10. DOI 张欣;王思;丰海松
计算化学探索性实验设计：气体在固体表面的吸附现象及其对催化作用的影响[期刊论文]，化学教育(中英文)，2023-03-18
11. DOI Ding, Hu;Shi, Yawen;Li, Zeyang;Wang, Si;Liang, Yujie;Feng, Haisong;Deng, Yuan;Song, Xin;Pu, Pengxin;Zhang, Xin
Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，ACS Applied Materials & Interfaces，2023-03-15
12. DOI 邓园;王思;丰海松;张欣
Pd催化糠醛加氢反应中溶剂依赖效应的理论计算[期刊论文]，高等学校化学学报，2023-02-10
13. DOI Yuan, D. E. N. G.;Si, W. A. N. G.;Haisong, F. E. N. G.;Xin, Z. H. A. N. G.
Theoretical Calculation of Solvent Dependence in Pd-catalyzed Hydrogenation of Furfural[期刊论文]，Chem. J. Chinese Universities，2023-02-10
14. DOI Shi, Yawen;Ding, Hu;Wang, Si;Deng, Yuan;Feng, Haisong;Liang, Yujie;Chen, Lifang;Zhang, Xin
Crystal Phase Sensitivity of 5-Hydroxymethylfurfural Hydrodeoxygenation over a Pt1Co Single-Atom Alloy Catalyst[期刊论文]，Journal of Physical Chemistry C，2022-12-15
15. DOI Yanling Yang,王思,Xin Tu,Zhiwei Hu,Yinlong Zhu,Hongquan Guo,Zhishan Li, Li Zhang,Meilan Peng,Lichao Jia,Meiting Yang,Guangming Yang, Xurong Qiao,Jiahui Sun,Xiaolu Liang,Zhen Zhang,Yanru Zhu,Lei Shi,Chenxing Jiang,Yingru Zhao,Jianhui Li,Zongping Shao,张欣,Yifei Sun
Atomic Cerium Modulated Palladium Nanoclusters Exsolved Ferrite Catalysts for Lean Methane Conversion. [期刊论文]，Exploration，2022-12-01
16. DOI Feng, Haisong;Chen, Chunyuan;Wang, Si;Zhang, Meng;Ding, Hu;Liang, Yujie;Zhang, Xin
Theoretical Investigation of Cu-Au Alloy for Carbon Dioxide Electroreduction: Cu/Au Ratio Determining C-1/C-2 Selectivity[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2022-09-01
17. DOI Feng, Haisong;Ding, Hu;He, Peinan;Wang, Si;Li, Zeyang;Zheng, Zikang;Yang, Yusen;Wei, Min;Zhang, Xin
Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction[期刊论文]，Journal of Materials Chemistry A，2022-08-09
18. DOI 丰海松,丁虎,贺培楠,王思,李泽洋,郑子康,杨宇森,卫敏,张欣
Data-Driven Design of Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction[期刊论文]，J. Mater. Chem. A，2022-08-08
19. DOI Feng, Haisong;Ding, Hu;Wang, Si;Liang, Yujie;Deng, Yuan;Yang, Yusen;Wei, Min;Zhang, Xin
Machine-Learning-Assisted Catalytic Performance Predictions of Single-Atom Alloys for Acetylene Semihydrogenation[期刊论文]，ACS Applied Materials & Interfaces，2022-06-08
20. DOI Liu, Wei;Feng, Haisong;Yang, Yusen;Niu, Yiming;Wang, Lei;Yin, Pan;Hong, Song;Zhang, Bingsen;Zhang, Xin;Wei, Min
Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes[期刊论文]，Nature Communications，2022-06-08
21. DOI 贺培南,丰海松,王思,丁虎,梁玉洁,Ling-Min,张欣
Electrocatalytic CO2 Reduction Reaction on Dual-Metal- and Nitrogen-Doped Graphene: Coordination Environment Effect of Active Sites. [期刊论文]，Materials Advances，2022-04-28
22. DOI Chen, Lifang;Shi, Yawen;Chen, Chunyuan;Feng, Haisong;Wang, Si;Zhang, Xin;Wei, Min
Precise Control over Local Atomic Structures in Ni-Mo Bimetallic Alloys for the Hydrodeoxygenation Reaction: A Combination between Density Functional Theory and Microkinetic Modeling[期刊论文]，JOURNAL OF PHYSICAL CHEMISTRY C，2022-03-10
23. DOI 周颖;贺培楠;丰海松;张欣
双原子位点M-N-C电催化剂在CO2还原反应中活性位点的最佳分布[期刊论文]，高等学校化学学报，2022-02-10
24. DOI Ren, Zhen;Yang, Yusen;Wang, Si;Li, Xiaolin;Feng, Haisong;Wang, Lei;Li, Yanmeng;Zhang, Xin;Wei, Min
Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural[期刊论文]，Applied Catalysis B-Environmental，2021-10-15
25. DOI Xiang, Liang;Feng, Haisong;Liu, Mingyang;Zhang, Xin;Fan, Guoli;Li, Feng
Surface Defect-Induced Site-Specific Dispersion of Pd Nanoclusters on TiO2 Nanoparticles for Semihydrogenation of Phenyl Acetylene[期刊论文]，ACS APPLIED NANO MATERIALS，2021-05-28
26. DOI Chen, Wenqi;Guo, Xuan;Chen, Lifang;Zhang, Ruiming;Li, Yan;Feng, Haisong;Xu, Xuefei;Zhang, Xin
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals [期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021-05-07
27. DOI Chen, Lifang;Liu, Wei;Feng, Haisong;Ren, Yingyu;Chen, Chunyuan;Wang, Si;Yin, Pan;Yang, Yusen;Zhang, Xin;Wei, Min
Oxygen binding energy of doped metal: a shortcut to efficient Ni-based bimetallic catalysts for the hydrodeoxygenation reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2021-04-01
28. DOI Liu, Wei;Yang, Yusen;Chen, Lifang;Xu, Enze;Xu, Jiaming;Hong, Song;Zhang, Xin;Wei, Min
Atomically-ordered active sites in NiMo intermetallic compound toward low-pressure hydrodeoxygenation of furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2021-03-01
29. DOI 张欣;贺培楠
浅谈物理化学中过渡态的搜索方法[期刊论文]，大学化学，2021-02-08
30. DOI Zhou Chen,Bin Hua,张欣,陈利芳,Ya-Qian Zhang,Guangming Yang,Gang Wan,Hua Zhou,Yanling Yang,Jian Chen,Hongqiang Fan,Qian Li,Meng Li,Jianhui Li,Wei Zhou,Zongping Shao,Jing-Li Luo,Yifei Sun
Organic Photochemistry-Assisted Nanoparticle Segregation on Perovskites[期刊论文]，Cell Reports Physical Science，2020-11-18
31. DOI Wang, Si;Ma, Jialing;Chen, Lifang;Zhang, Xin
Role of Synergistic Effect in Oxygen Evolution Reaction over Layered Double Hydroxide[期刊论文]，ACTA CHIMICA SINICA，2020-11-06
32. DOI Li, Jingfang;Zhang, Xin;Nie, Jun;Zhu, Xiaoqun
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerization[期刊论文]，JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY，2020-11-01
33. DOI 刘巍,杨宇森,陈利芳,许恩泽,徐家明,洪崧,张欣,卫敏
Atomically-Ordered Active Sites in NiMo Intermetallic Compound toward Low-Pressure Hydrodeoxygenation of Furfural[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-09-18
34. DOI 王慧敏,邴威瀚,陈春源,杨宇森,徐明,陈利芳,郑雷,李晓林,张欣,殷建军,卫敏
Geometric effect promoted hydrotalcites catalysts towards aldol condensation reaction[期刊论文]，Chinese Journal of Catalysis，2020-08-05
35. DOI li jingfang,张欣,聂俊,朱晓群
Visible light and water-soluble photoinitiating system based on the charge transfer complex for free radical photopolymerizatio[期刊论文]，Journal of Photochemistry & Photobiology: A Chemistry，2020-07-24
36. DOI Jingfang Li,张欣,聂俊,朱晓群
Visible Light and Water-Soluble Photoinitiating System Based on the Charge Transfer Complex for Free Radical Photopolymerization[期刊论文]，J. Photoch. Photobio. A，2020-07-24
37. DOI Junwei Lucas Bao,Bradley K. Welch,Inga S. Ulusoy,张欣,Xuefei Xu,Angela K. Wilson,Donald G. Truhlar
Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium？Ligand Bonds[期刊论文]，J. Phys. Chem. A，2020-07-16
38. DOI Chen, Lifang;Ye, Jingyun;Yang, Yusen;Yin, Pan;Feng, Haisong;Chen, Chunyuan;Zhang, Xin;Wei, Min;Truhlar, Donald G.
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS CATALYSIS，2020-07-02
39. DOI Huaisheng Ao,陈春源,Zhiguo Hou,Wenlong Cai,Mengke Liu,Yueang Jin,张欣,Yongchun Zhu,Yitai Qian
Electrolyte solvation structure manipulation enables safe and stable aqueous sodium ion batteries[期刊论文]，J. Mater. Chem. A,，2020-06-26
40. DOI 余俊,杨宇森,陈利芳,栗振华,刘巍,许恩泽,张芫婧,洪崧,张欣,卫敏
NiBi intermetallic compounds catalyst toward selective hydrogenation of unsaturated aldehydes[期刊论文]，APPLIED CATALYSIS B-ENVIRONMENTAL，2020-06-25
41. DOI Hu, Zequan;Wang, Si;Zhang, Xin;Fan, Guoli;Lv, Yingdi;Zheng, Xiaodong;Yang, Lan;Li, Feng
Simultaneous Enhancements of Ultraviolet-Shielding Properties and Thermal Stability/Photostability of Poly(vinyl chloride) via Incorporation of Defect-Rich CeO2 Nanoparticles[期刊论文]，INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH，2020-05-27
42. DOI 陈利芳,叶静云,杨宇森,尹番,丰海松,陈春源,张欣,卫敏,Donald G. Truhlar
Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2？Methylfuran at Terrace, Step, and Corner Sites on Ni[期刊论文]，ACS Catal.，2020-05-15
43. DOI 尹番,杨宇森,陈利芳,徐明,陈春源,赵晓婕,张欣,鄢红,卫敏
DFT Study on the Mechanism of the Water Gas Shift Reaction Over NixPy Catalysts: The Role of P[期刊论文]，The Journal of Physical Chemistry C，2020-03-03
44. DOI Liu, Ning;Yin, Pan;Xu, Ming;Yang, Yusen;Zhang, Shaomin;Zhang, Junbo;Meng, Xiaoyu;Zhang, Jian;Yu, Jun;Man, Yi;Zhang, Xin;Wei, Min
The catalytic mechanism of the Au@TiO2-x/ZnO catalyst towards a low-temperature water-gas shift reaction[期刊论文]，CATALYSIS SCIENCE & TECHNOLOGY，2020-02-07
45. DOI 张茜,崔国庆,丰海松,陈利芳,王辉,王斌,张欣,郑黎荣,洪崧,卫敏
Platinum-copper Single Atom Alloy Catalysts with High Performance towards Glycerol Hydrogenolysis[期刊论文]，Nat. Commun，2019-12-20
46. DOI Zhang, Xi;Cui, Guoqing;Feng, Haisong;Chen, Lifang;Wang, Hui;Wang, Bin;Zhang, Xin;Zheng, Lirong;Hong, Song;Wei, Min
Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis[期刊论文]，NATURE COMMUNICATIONS，2019-12-20
47. DOI 刘宁,尹番,徐明,杨宇森,张少敏,张俊博,孟肖宇,张健,余俊,满毅,张欣,卫敏
Catalytic mechanism of Au@TiO2？x/ZnO catalyst towards lowtemperature water-gas shift reaction[期刊论文]，Catal. Sci. Technol.，2019-12-11
48. DOI 郭轩,Ruiming Zhang,Lugem Gao,张欣,许雪飞
Computational kinetics of the hydrogen abstraction reactions of n-propanol and iso-propanol by OH radical[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-28
49. DOI 丰海松,郭轩,张慧,陈利芳,尹番,陈春源,段欣丽,张欣,卫敏
Mechanistic insights into artificial metalloenzymes towards imine reduction[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2019-11-14
50. DOI Li, Jianbo;Chen, Chunyuan;Chen, Yuwei;Li, Zhenhua;Xie, Wenfu;Zhang, Xin;Shao, Mingfei;Wei, Min
Polysulfide Confinement and Highly Efficient Conversion on Hierarchical Mesoporous Carbon Nanosheets for Li-S Batteries[期刊论文]，ADVANCED ENERGY MATERIALS，2019-11-01
51. DOI Tim Risthaus,陈利芳,Jun Wang,Jinke Li,Dong Zhou,Li Zhang,De Ning,Xia Cao,张欣,Gerhard Schumacher,Martin Winter,Elie Paillard,Jie Li
P3 Na0.9Ni0.5Mn0.5O2 Cathode Material for Sodium Ion Batteries[期刊论文]，CHEMISTRY OF MATERIALS，2019-08-13
52. DOI Ma, Kun,Li, Yawen,Wang, Zhenguo,Chen, Yuzhi,张欣,Chen, Chunyuan,Yu, Hao,Huang, Jia,Yang, Zhiying,Wang, Xuefei,王卓
Core-Shell Gold Nanorod@Layered Double Hydroxide Nanomaterial with Highly Efficient Photothermal Conversion and Its Application in Antibacterial and Tumor Therapy[期刊论文]，ACS Applied Materials & Interfaces，2019-08-06
53. DOI Junli Shi,Niloofar Ehteshami,Jialing Ma,Hui Zhang,Haidong Liu,张欣,Jie Li,Elie Paillard
Improving the graphite/electrolyte interface in lithium-ion battery for fast charging and low temperature operation: Fluorosulfonyl isocyanate as electrolyte additive[期刊论文]，Journal of Power Sources，2019-07-31
54. DOI 陈玉芝,Wenting Ai,郭轩,Y awen Li,Yufan Ma,陈利芳,张慧,Tongxin Wang,张欣,王卓
Mitochondria-T argeted Polydopamine Nanocomposite with AIE Photosensitizer for Image-Guided Photodynamic and Photothermal T umor Ablation[期刊论文]，SMALL，2019-06-11
55. DOI 杨宇森,陈利芳,陈宇迪,刘巍,丰海松,王斌,张欣,卫敏
The Selective Hydrogenation of Furfural over Intermetallic Compounds with Outstanding Catalytic Performance[期刊论文]，Green Chem.，2019-05-19
56. DOI 李梦媛,陈利芳,Shuteng Ye,范国利,杨兰,张欣,李峰
Dispersive Non-noble Metal Phosphide Embedded in Alumina Arrays Derived from Layered Double Hydroxide Precursor toward Efficient Oxygen Evolution Reaction and Biomass Upgrading[期刊论文]，J. Mater. Chem. A，2019-05-08
57. DOI 孟肖宇,杨宇森,陈利芳,徐明,张欣,卫敏
A Control over Hydrogenation Selectivity of Furfural via Tuning Exposed Facet of Ni Catalysts[期刊论文]，ACS Catalysis，2019-04-02
58. DOI She, Jialuo;Lin, Xiangfeng;Fu, Zaihui;Li, Jianwei;Tang, Senpei;Lei, Ming;Zhang, Xin;Zhang, Chao;Yin, Dulin
HCl and O2 co-activated bis(8-quinolinolato) oxovanadium(iv) complexes as efficient photoactive species for visible light-driven oxidation of cyclohexane to KA oil[期刊论文]，Catal. Sci. Technolog.，2019-01-01
59. DOI Xin He,Bo Yan,张欣,Zigeng Liu,Dominic Bresser,Jun Wang,Rui Wang,Xia Cao,Yixi Su,Hao Jia,Clare P. Grey,Henrich Frielinghaus,Donald G. Truhlar,Martin Winter,Jie Li,Elie Paillard
Fluorine-free Water-in-ionomer Electrolytes for Sustainable Lithium-ion Batteries.[期刊论文]，NATURE COMMUNICATIONS，2018-12-14
60. DOI 杨宇森,饶德明,陈宇迪,董思源,王斌,张欣,卫敏
Selective hydrogenation of cinnamaldehyde over Co-based intermetallic compounds derived from layered double hydroxides[期刊论文]，ACS Catalysis，2018-11-07
61. DOI 刘巍,孙嘉略,张欣,卫敏
Supported Ag catalysts on Mg？Al oxides toward oxidant-free dehydrogenation reaction of benzyl alcohol[期刊论文]，Ind. Eng. Chem. Res.，2018-11-01
62. DOI 马嘉苓,张慧,张欣,雷鸣
3D-QSAR Studies of D3R Antagonists and 5-HT1AR Agonists[期刊论文]，J. Mol. Graph. Model，2018-10-12
63. DOI 李印文,张欣,卫敏
New development in Fe/Co catalysts: Structure modulation and performance optimization for syngas conversion[期刊论文]，Chinese Journal of Catalysis，2018-08-05
64. DOI Zhang, Xin;Zhang, Hui
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists[期刊论文]，CHEMICAL PHYSICS LETTERS，2018-07-16
65. DOI Mei, Xuan;Ma, Jialing;Bai, Xue;Zhang, Xin;Zhang, Shaomin;Liang, Ruizheng;Wei, Min;Evans, David G.;Duan, Xue
A bottom-up synthesis of rare-earth-hydrotalcite monolayer nanosheets toward multimode imaging and synergetic therapy[期刊论文]，CHEMICAL SCIENCE，2018-07-07
66. DOI 王卓,陈玉芝,张慧,Yawen Li,Yufan Ma,Jia Huang,Xiaolei Liu,Fang Liu,Tongxin Wang,张欣
Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer[期刊论文]，Bioconjugate Chem.，2018-06-21
67. DOI Qian Wang,陈利芳,Shaoliang Guan,张欣,Bin Wang,Xingzhong Cao,Zhi Yu,Yufei He,David G. Evans,冯俊婷,李殿卿
Ultrathin and Vacancy-Rich CoAl-Layered Double Hydroxide/Graphite Oxide Catalysts: Promotional Effect of Cobalt Vacancies and Oxygen Vacancies in Alcohol Oxidation.[期刊论文]，ACS Catalysis，2018-03-07
68. DOI 张慧,张欣,Donald G. Truhlar,Xuefei Xu
Nonmonotonic Temperature Dependence of the PressureDependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory[期刊论文]，J. Phys. Chem. A，2017-11-02
69. DOI Bao, Junwei Lucas;Zhang, Xin;Xu, Xuefei;Truhlar, Donald G.
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2017-01-01
70. DOI 张欣,赵媛,Honggao Yan,Zexing Cao,Yirong Mo
Combined QM (DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD).[期刊论文]，Journal of Computational Chemistry，2016-12-06
71. DOI Zhang, Xin;Zhao, Yuan;Duan, Xinli;Zhang, Hui N.;Cao, Zexing;Mo, Yirong
Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2016-12-01
72. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory[期刊论文]，PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2016-11-29
73. DOI Bao, Junwei Lucas;Zhang, Xin;Truhlar, Donald G.
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2016-07-07
74. DOI Duan, Xinli;Zhang, Xin;Xu, Binglin;Wang, Fang;Lei, Ming
Computational Study and Modified Design of Selective Dopamine D-3 Receptor Agonists[期刊论文]，CHEMICAL BIOLOGY & DRUG DESIGN，2016-07-01
75. DOI 张益伟;马雪璐;张欣;雷鸣
邻苯二硫酚桥联双核双氮过渡金属配合物N—N键活化规律的理论研究[期刊论文]，化学学报，2016-04-15
76. DOI 段新丽;张欣;雷鸣
烟酰胺酶催化水解脱氨反应的QM/MM分子动力学模拟[期刊论文]，高等学校化学学报，2015-12-10
77. DOI Duan,Xinli;Zhang,Min;Zhang,Xin;Wang,Fang;Lei,Ming
Molecular modeling and docking study on dopamine D 2 -like and serotonin 5-HT 2A receptors[期刊论文]，Journal of Molecular Graphics and Modelling，2015-04-01
78. DOI Lei, Ming;Wang, Zhidong;Du, Xiaojie;Zhang, Xin;Tang, Yanhui
Asymmetric Hydroformylation Catalyzed by RhH ( CO )( 2 )[( R,S )- Yanphos ]: Mechanism and Origin of Enantioselectivity[会议论文]，JOURNAL OF PHYSICAL CHEMISTRY A，2014-10-02
79. DOI Wang Min;Zhang Xin;Chen Zhuo;Tang YanHui;Lei Ming
A theoretical study on the mechanisms of intermolecular hydroacylation of aldehyde catalyzed by neutral and cationic rhodium complexes[期刊论文]，SCIENCE CHINA-CHEMISTRY，2014-09-01
80. DOI Du, Xiao-Jie;Tang, Yan-Hui;Zhang, Xin;Lei, Ming
A theoretical study on the alkene insertion step in Rh-Yanphos catalyzed hydroformylation[期刊论文]，CHINESE CHEMICAL LETTERS，2013-12-01
81. DOI Zhang, Xin;Lei, Ming
WHICH IS THE PROTON-SHUTTLE IN ISOXANTHOPTERIN DEAMINASE? QM/MM MD UNDERSTANDING[期刊论文]，JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY，2013-12-01
82. DOI Ma, Xuelu;Zhang, Xin;Zhang, Wenchao;Lei, Ming
CO assisted N-2 functionalization activated by a dinuclear hafnium complex: a DFT mechanistic exploration[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2013-01-01
83. DOI Feng, Ran;Xiao, Ang;Zhang, Xin;Tang, Yanhui;Lei, Ming
Origins of enantioselectivity in asymmetric ketone hydrogenation catalyzed by a RuH2(binap)(cydn) complex: insights from a computational study[期刊论文]，DALTON TRANSACTIONS，2013-01-01
84. DOI Yuan, Tianhu;Zhang, Xin;Hu, Zehan;Wang, Fang;Lei, Ming
Molecular dynamics studies of the antimicrobial peptides piscidin 1 and its mutants with a DOPC lipid bilayer[期刊论文]，BIOPOLYMERS，2012-12-01
85. DOI Hassan, Mawia;Zhang, Xin;Zhang, Wenchao;Guo, Xiaojia;Chen, Biaohua;Lei, Ming
How Does Methanol Assist the Hydrogen Transfer in Pd-catalyzed Cyclocarbonylation of Allylic Alcohols? Insights from a DFT Study[期刊论文]，CHEMISTRY LETTERS，2012-07-05
86. DOI Zhang, Xin;Guo, Xiaojia;Chen, Yue;Tang, Yanhui;Lei, Ming;Fang, Weihai
Mechanism investigation of ketone hydrogenation catalyzed by ruthenium bifunctional catalysts: insights from a DFT study[期刊论文]，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2012-01-01

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