Ming Lei

Professor of Institute of Computational Chemistry, State Key Lab of Chemical Resource Engineering and College of Chemistry, Beijing University of Chemical Technology(BUCT). Prof. Lei's research group homepage is listed as the following: http://www.minglab.cn). 

Research direction: Computational catalysis.

In the past decades, Prof. Lei performed academic research works in the field of molecular design of homogeneous and heterogeneous catalysis focusing on small molecule activation. Prof. Lei received his bachelor, master and doctor degrees from Hunan Normal University, Beijing Normal University and Beijing University of Chemical Technology, respectively. After graduating from his PhD study in 2000, he worked as a lecturer at BUCT. From 2002 to 2005, he did postdoctoral research at Clark University. During his work, he worked as a short-term visiting scholar at Emory University in USA (2008) and Kyoto University in Japan (2014). Prof. Lei was awarded as one of recipient of Beijing Nova Program in 2005. Now he got funded by eight projects supported by the National Natural Science Foundation of China (NSFC), a number of provincial and ministerial scientific research projects and other enterprise cooperation projects.He publised 187 papers in academic journals including PNAS, J. Am. Chem. Soc., Angew. Chem. Int. Ed., ACS Catal., J. Chem. Theory Comput., Inorg. Orm. Chem., including 143 SCI-indexed papers as the first author or the corresponding author.

His representive academic works includes:

1. The conception of metal-substrate cooperative catalytic mechanism (MSC)(Inorg. Chem., 2018,57,8778).

2. The 3D-QSAR study on the asymmetric hydrogenation reaction catalyzed by transition-metal catalysts (Cat al. Sci. Tech., 2016,6,4450).

3. The design of potential high activity and cheap metal catalyst with novel ligand frameworks like bowl-shaped Si-N-Si-Si-Si and Si-N-Si-C-Si-C ligands and hat-type CPDDP ligands (PCCP, 2022,24,13365; PCCP, 2023,25,27829; J. Org. Chem., 2024,89,2431).

4. The conception of volcano relationship in homogeneous catalysis (Catal. Sci. Tech., 2022,12,5679).

5. Developed the EIP and iEIP algorithms for the transition state search (JCTC, 2022,18,5108; JCTC, 2023,19,2410).

6. The mechanism of the zinc dithiocarbamate-activated rubber vulcanization process (ACS Appl. Polym. Mater., 2022, 3, 5188).

7. Proposed some noval mechanisms in catalysis (Organometallics, 2010,28,543; Eur. J. Inorg. Chem., 2015,5,794; PNAS, 2017,114,9803; Angew, 2019,58,10528; JACS, 2021,43,9769; Angew, 2022,61, e202206284; Angew, 2022, 61, e202208203; ACS Catal., 2022, 12, 11518; Angew, 2023, 62, e202305449; Angew, 2024, 63, e202412336).

Computational Catalysis, Theoretical and Computational Chemistry.

· By means of theoretical and computational chemistry, we investigated reaction mechanisms of small molecule activation, C-H bond activation and asymmetric reaction catalyzed by organometallic complexes systematically, including the activation of dihydrogen, nitrogen, carbon dioxide and olefins et al. Some fundamental reactions such as substitution, migration and insertion, hydrogen transfer, oxidative addition/reductive elimination, metathesis and nucleophilic addition were discussed. The mechanisms of organometallic catalytic reactions were summarized to unveil the nature of reaction activity and selectivities. The factors like solvent effect on organometallic catalysis were considered. Meanwhile, the three-dimensional quantitative structure performance relationship (3D-QSPR) model was established, which could promote the design and discovery of new skeleton transition metal catalyst with high activity and enantioselectivity based on the reaction mechanism (this is supported by NSFC grant Nos: 22411530047, 21672018, 2161101308, 21373023, 21072018).

· The first-principles theory and DFT method are used to study the heterogeneous catalysis on surfaces. Here we focus on reaction mechanisms of catalysis on surfaces involving metal oxides related to small molecules activation in sustainable energy field, to unveil the nature of heterogeneous catalysis and build relationship between structures of surfaces and their catalytic activities (this is supported by NSFC grant No: 22473008, 22073005).

· The three-dimensional structure and dynamics are closely related with the function of biomolecules. By means of QM/MM, molecular dynamic simulation, docking and 3D-QSAR methods, the relationship between the dynamics and the function of the molecule and biocatalysis mechanism at atomic level were investigated, which be very useful to design new drugs on biomolecular targets. Quantum mechanics with molecular mechanics (QM/MM) method is used to investigate biomolecular catalytic mechanisms (this is supported by NSFC grant No: 20703003).

· We are trying to develop a platform (J project) to promote the catalyst design integrating multi-scale methods including MM, QM and machine learning etc..  J Project aims on the development of a GUI software to construct molecules, display the model, investigate reaction mechanism, perform data mining, build QSAR relationship. This will be used to develop new catalysts based on reaction mechanisms. In addition, some education functions will also be developed such as point group conception.

Structure Chemistry (Undergraduate Students), 2015-present (Fall)

Advanced Physcial Chemistry (Graudate Students), 2023-present (Fall)

Computational Catalysis (Graduate Students), 2019-present (Spring)