Jilai Li (Former)
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- 2016
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Mark
Computational Studies of Molybdenum and Tungsten Enzymes
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- Chapter in Book/Report/Conference proceeding › Book chapter
- 2015
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Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
(
- Contribution to journal › Article
- 2014
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Mark
Large Equatorial Ligand Effects on C-H Bond Activation by Nonheme Iron(IV)-oxo Complexes
(
- Contribution to journal › Article
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Mark
Comparison of the active-site design of molybdenum oxo-transfer enzymes by quantum mechanical calculations.
(
- Contribution to journal › Article
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Mark
A quantum-mechanical study of the reaction mechanism of sulfite oxidase.
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- Contribution to journal › Article
- 2013
-
Mark
Direct ab initio study on the rate constants of radical C-2(A(3)Pi(u))+C3H8 reaction
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- Contribution to journal › Article
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Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
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- Contribution to journal › Article
- 2012
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Mark
Mechanism Insights of Ethane C-H Bond Activations by Bare [Fe-III=O](+): Explicit Electronic Structure Analysis
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
(
- Contribution to journal › Article