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Journal of the American Chemical Society
|
May 6, 2020
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Kshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
July 29, 2006
Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study
Lingchun Song, Wei Wu, Philippe C Hiberty, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 27, 2009
Oxidation of tertiary amines by cytochrome p450-kinetic isotope effect as a spin-state reactivity probe
Chunsen Li, Wei Wu, Kyung-Bin Cho, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2015
Investigating Superoxide Transfer through a μ-1,2-O2 Bridge between Nonheme Ni(III)-Peroxo and Mn(II) Species by DFT Methods to Bridge Theoretical and Experimental Views
Kyung-Bin Cho, Jaeheung Cho, Sason Shaik, et al.
Accounts of Chemical Research
|
September 25, 2025
Oriented Electric Fields─Universal Catalysts
Sason Shaik, David Danovich, Surajit Kalita, et al.
The Journal of Physical Chemistry. B
|
April 15, 2010
How does the reductase help to regulate the catalytic cycle of cytochrome P450 3A4 using the conserved water channel?
Dan Fishelovitch, Sason Shaik, Haim J Wolfson, et al.
Chemical Science
|
March 24, 2018
MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450<sub>BM3</sub> alter the active site's complexity and the chemoselectivity of oxidation without changing the active species
Kshatresh Dutta Dubey, Binju Wang, Manu Vajpai, et al.
Journal of the American Chemical Society
|
December 15, 2006
Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin
Devesh Kumar, Hajime Hirao, Sason Shaik, et al.
Journal of the American Chemical Society
|
May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Thijs Stuyver, Frank De Proft, Paul Geerlings, et al.
Chemical Society Reviews
|
December 23, 2015
To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexes
Kyung-Bin Cho, Hajime Hirao, Sason Shaik, et al.
Page
of 31
Search research articles
Search
Showing results (141-150 of 310) with videos related to
Sort By:
Page
of 31
Journal of the American Chemical Society
|
May 6, 2020
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Kshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
July 29, 2006
Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study
Lingchun Song, Wei Wu, Philippe C Hiberty, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 27, 2009
Oxidation of tertiary amines by cytochrome p450-kinetic isotope effect as a spin-state reactivity probe
Chunsen Li, Wei Wu, Kyung-Bin Cho, et al.
The Journal of Physical Chemistry Letters
|
August 18, 2015
Investigating Superoxide Transfer through a μ-1,2-O2 Bridge between Nonheme Ni(III)-Peroxo and Mn(II) Species by DFT Methods to Bridge Theoretical and Experimental Views
Kyung-Bin Cho, Jaeheung Cho, Sason Shaik, et al.
Accounts of Chemical Research
|
September 25, 2025
Oriented Electric Fields─Universal Catalysts
Sason Shaik, David Danovich, Surajit Kalita, et al.
The Journal of Physical Chemistry. B
|
April 15, 2010
How does the reductase help to regulate the catalytic cycle of cytochrome P450 3A4 using the conserved water channel?
Dan Fishelovitch, Sason Shaik, Haim J Wolfson, et al.
Chemical Science
|
March 24, 2018
MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450<sub>BM3</sub> alter the active site's complexity and the chemoselectivity of oxidation without changing the active species
Kshatresh Dutta Dubey, Binju Wang, Manu Vajpai, et al.
Journal of the American Chemical Society
|
December 15, 2006
Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin
Devesh Kumar, Hajime Hirao, Sason Shaik, et al.
Journal of the American Chemical Society
|
May 6, 2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Thijs Stuyver, Frank De Proft, Paul Geerlings, et al.
Chemical Society Reviews
|
December 23, 2015
To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexes
Kyung-Bin Cho, Hajime Hirao, Sason Shaik, et al.
Page
of 31