Jilai Li (Former)

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2016
Mark Computational Studies of Molybdenum and Tungsten Enzymes
Ryde, Ulf ^LU ; Dong, Geng ^LU ; Li, Jilai ^LU ; Feldt, Milica and Mata, Ricardo A (2016) In RSC Metallobiology 2017-January(7). p.275-321
- Chapter in Book/Report/Conference proceeding › Book chapter
2015
Mark Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
Li, Jilai ^LU ; Farrokhnia, Maryam ^LU ; Rulisek, Lubomir and Ryde, Ulf ^LU (2015) In The Journal of Physical Chemistry Part B 119(26). p.8268-8284
- Contribution to journal › Article
2014
Mark Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
Li, Jilai ^LU and Ryde, Ulf ^LU (2014) In Inorganic Chemistry 53(22). p.11913-11924
- Contribution to journal › Article
Mark Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
Sun, Xiaoli ; Geng, Caiyun ; Huo, Ruiping ; Ryde, Ulf ^LU ; Bu, Yuxiang and Li, Jilai ^LU (2014) In The Journal of Physical Chemistry Part B 118(6). p.1493-1500
- Contribution to journal › Article
Mark A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
Van Severen, Marie-Céline ^LU ; Andrejić, Milica ; Li, Jilai ^LU ; Starke, Kerstin ^LU ; Mata, Ricardo A ; Nordlander, Ebbe ^LU and Ryde, Ulf ^LU (2014) In Journal of Biological Inorganic Chemistry 19(7). p.1165-1179
- Contribution to journal › Article
2013
Mark Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction
Huo, Rui-Ping ; Zhang, Xiang ; Huang, Xu-Ri ; Li, Jilai ^LU and Sun, Chia-Chung (2013) In Journal of Molecular Modeling 19(3). p.1009-1018
- Contribution to journal › Article
Mark Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
Li, Jilai ^LU ; Mata, Ricardo A. and Ryde, Ulf ^LU (2013) In Journal of Chemical Theory and Computation 9(3). p.1799-1807
- Contribution to journal › Article
2012
Mark Mechanism Insights of Ethane C-H Bond Activations by Bare [Fe-III=O](+): Explicit Electronic Structure Analysis
Sun, Xiao-Li ; Huang, Xu-Ri ; Li, Jilai ^LU ; Huo, Rui-Ping and Sun, Chia-Chung (2012) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116(5). p.1475-1485
- Contribution to journal › Article
Mark Direct ab initio dynamics study of rate constants and kinetic isotope effects for C-2(A(3)Pi(u)) + CH3OH reaction
Huo, Rui-Ping ; Zhang, Xiang ; Huang, Xu-Ri ; Li, Jilai ^LU and Sun, Chia-Chung (2012) In Molecular Physics 110(18). p.2205-2217
- Contribution to journal › Article