精细化工

过渡金属氧化还原催化理论与计算

Density Functional Calculations;Reaction Mechanism;Water Oxidation;Reaction Mechanisms;Enzyme Catalysis;Density Functional Theory;Selectivity;Water Splitting;Co2 Reduction;Homogeneous Catalysis

1. Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution.
Xiao-Jun Su; Lei Jiao; Rong-Zhen Liao; Per E. M. Siegbahn; Jin-Pei Cheng; Ming-Tian Zhang
Angewandte Chemie, 2015

2. Why Calcium Inhibits Magnesium-Dependent Enzyme Phosphoserine Phosphatase? A Theoretical Study
Ling Yang; Rong-Zhen Liao; Wan-Jian Ding; Kai Liu; Jian-Guo Yu; Ruo-Zhuang Liu
Theoretical Chemistry Accounts, 2012

3. Convergence in the QM-only and QM/MM Modeling of Enzymatic Reactions: A Case Study for Acetylene Hydratase.
Rong-Zhen Liao; Walter Thiel
Journal of Computational Chemistry, 2013

4. Mechanism of Tungsten-Dependent Acetylene Hydratase from Quantum Chemical Calculations
Rong-Zhen Liao; Jian-Guo Yu; Fahmi Himo
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2010

5. Enantioselective [2+2]-Cycloadditions with Triplet Photoenzymes
Ningning Sun; Jianjian Huang; Junyi Qian; Tai-Ping Zhou; Juan Guo; Langyu Tang; Wentao Zhang; Yaming Deng; Weining Zhao; Guojiao Wu; Rong-Zhen Liao; Xi Chen; Fangrui Zhong; Yuzhou Wu
Nature, 2022

6. Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase.
Rong-Zhen Liao; Walter Thiel
Journal of Chemical Theory and Computation, 2012

7. Dinuclear Manganese Complexes for Water Oxidation: Evaluation of Electronic Effects and Catalytic Activity
Wael A. A. Arafa; Markus D. Karkas; Bao-Lin Lee; Torbjorn Akermark; Rong-Zhen Liao; Hans-Martin Berends; Johannes Messinger; Per E. M. Siegbahn; Bjorn Akermark
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014

8. Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
Rong-Zhen Liao; Per E. M. Siegbahn
ChemSusChem, 2017

9. Reaction Mechanism of Water Oxidation Catalyzed by Iron Tetraamido Macrocyclic Ligand Complexes – A DFT Study
Rong-Zhen Liao; Xi-Chen Li; Per E. M. Siegbahn
European Journal of Inorganic Chemistry, 2013

10. Quantum Chemical Modeling of Enzymatic Reactions: the Case of Decarboxylation
Rong-Zhen Liao; Jian-Guo Yu; Fahmi Himo
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011

1. 基于锰水氧化催化剂催化反应机理的理论研究
立项时间: 2016-2018 项目经费：210000

2. 金属酶和仿生配合物催化氧气还原反应机理和选择性的理论研究
立项时间: 2022

3. 过渡金属配体协同催化二氧化碳还原反应机理和选择性的理论研究
立项时间: 2019-2022