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Journal of Chemical Theory and Computation
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November 26, 2015
How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?
Runhua Kang, Wenzhen Lai, Jiannian Yao, et al.
Angewandte Chemie (International Ed. in English)
|
April 2, 2010
The fundamental role of exchange-enhanced reactivity in C-H activation by S=2 oxo iron(IV) complexes
Deepa Janardanan, Yong Wang, Patric Schyman, et al.
Inorganic Chemistry
|
April 9, 2013
What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical exploration
Guiling Zhang, Kejuan Chen, Hui Chen, et al.
ACS Central Science
|
May 11, 2016
Tuning the Ground State Symmetry of Acetylenyl Radicals
Tao Zeng, David Danovich, Sason Shaik, et al.
Angewandte Chemie (International Ed. in English)
|
December 22, 2022
Mechanistic Insight into Peptidyl-Cysteine Oxidation by the Copper-Dependent Formylglycine-Generating Enzyme
Yao Wu, Cong Zhao, Yanzhuang Su, et al.
Journal of Chemical Theory and Computation
|
November 28, 2015
Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
Hui Chen, Jinshuai Song, Wenzhen Lai, et al.
Journal of Computational Chemistry
|
October 1, 2019
TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity
Thijs Stuyver, Jing Huang, Dibyendu Mallick, et al.
Angewandte Chemie (International Ed. in English)
|
October 21, 2004
Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?
Samuël P de Visser, Devesh Kumar, Ronny Neumann, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
DFVB: A Density-Functional-Based Valence Bond Method
Fuming Ying, Peifeng Su, Zhenhua Chen, et al.
Journal of Computational Chemistry
|
October 5, 2018
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions
Changwei Wang, David Danovich, Sason Shaik, et al.
Page
of 31
Search research articles
Search
Showing results (191-200 of 310) with videos related to
Sort By:
Page
of 31
Journal of Chemical Theory and Computation
|
November 26, 2015
How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?
Runhua Kang, Wenzhen Lai, Jiannian Yao, et al.
Angewandte Chemie (International Ed. in English)
|
April 2, 2010
The fundamental role of exchange-enhanced reactivity in C-H activation by S=2 oxo iron(IV) complexes
Deepa Janardanan, Yong Wang, Patric Schyman, et al.
Inorganic Chemistry
|
April 9, 2013
What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical exploration
Guiling Zhang, Kejuan Chen, Hui Chen, et al.
ACS Central Science
|
May 11, 2016
Tuning the Ground State Symmetry of Acetylenyl Radicals
Tao Zeng, David Danovich, Sason Shaik, et al.
Angewandte Chemie (International Ed. in English)
|
December 22, 2022
Mechanistic Insight into Peptidyl-Cysteine Oxidation by the Copper-Dependent Formylglycine-Generating Enzyme
Yao Wu, Cong Zhao, Yanzhuang Su, et al.
Journal of Chemical Theory and Computation
|
November 28, 2015
Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
Hui Chen, Jinshuai Song, Wenzhen Lai, et al.
Journal of Computational Chemistry
|
October 1, 2019
TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity
Thijs Stuyver, Jing Huang, Dibyendu Mallick, et al.
Angewandte Chemie (International Ed. in English)
|
October 21, 2004
Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?
Samuël P de Visser, Devesh Kumar, Ronny Neumann, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
DFVB: A Density-Functional-Based Valence Bond Method
Fuming Ying, Peifeng Su, Zhenhua Chen, et al.
Journal of Computational Chemistry
|
October 5, 2018
Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions
Changwei Wang, David Danovich, Sason Shaik, et al.
Page
of 31