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Journal of the American Chemical Society
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January 19, 2008
Quantum mechanical/molecular mechanical study of mechanisms of heme degradation by the enzyme heme oxygenase: the strategic function of the water cluster
Hui Chen, Yohann Moreau, Etienne Derat, et al.
The Journal of Physical Chemistry. A
|
December 17, 2008
A tribute to Sason Shaik
Sam P de Visser, Etienne Derat, Devesh Kumar
Inorganic Chemistry
|
October 13, 2006
Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion
Etienne Derat, Devesh Kumar, Ronny Neumann, et al.
Journal of the American Chemical Society
|
January 13, 2006
Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrate
Etienne Derat, Devesh Kumar, Hajime Hirao, et al.
Journal of Computational Chemistry
|
April 23, 2015
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination
Benoit de Courcy, Etienne Derat, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
April 28, 2021
Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems"
Frédéric Célerse, Louis Lagardère, Etienne Derat, et al.
Journal of Chemical Theory and Computation
|
May 7, 2019
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
Frédéric Célerse, Louis Lagardère, Etienne Derat, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
December 28, 2006
Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes
Karin Kühnel, Etienne Derat, James Terner, et al.
The Journal of Physical Chemistry. B
|
July 4, 2008
Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes
Hui Chen, Hajime Hirao, Etienne Derat, et al.
Chemical Society Reviews
|
October 30, 2014
How valence bond theory can help you understand your (bio)chemical reaction
Avital Shurki, Etienne Derat, Alexandre Barrozo, et al.
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Search research articles
Search
Showing results (11-20 of 66) with videos related to
Sort By:
Page
of 7
Journal of the American Chemical Society
|
January 19, 2008
Quantum mechanical/molecular mechanical study of mechanisms of heme degradation by the enzyme heme oxygenase: the strategic function of the water cluster
Hui Chen, Yohann Moreau, Etienne Derat, et al.
The Journal of Physical Chemistry. A
|
December 17, 2008
A tribute to Sason Shaik
Sam P de Visser, Etienne Derat, Devesh Kumar
Inorganic Chemistry
|
October 13, 2006
Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion
Etienne Derat, Devesh Kumar, Ronny Neumann, et al.
Journal of the American Chemical Society
|
January 13, 2006
Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrate
Etienne Derat, Devesh Kumar, Hajime Hirao, et al.
Journal of Computational Chemistry
|
April 23, 2015
Bridging organometallics and quantum chemical topology: Understanding electronic relocalisation during palladium-catalyzed reductive elimination
Benoit de Courcy, Etienne Derat, Jean-Philip Piquemal
Journal of Chemical Theory and Computation
|
April 28, 2021
Correction to "Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Nonpolarizable Simulations of Realistic Systems"
Frédéric Célerse, Louis Lagardère, Etienne Derat, et al.
Journal of Chemical Theory and Computation
|
May 7, 2019
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
Frédéric Célerse, Louis Lagardère, Etienne Derat, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
December 28, 2006
Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes
Karin Kühnel, Etienne Derat, James Terner, et al.
The Journal of Physical Chemistry. B
|
July 4, 2008
Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes
Hui Chen, Hajime Hirao, Etienne Derat, et al.
Chemical Society Reviews
|
October 30, 2014
How valence bond theory can help you understand your (bio)chemical reaction
Avital Shurki, Etienne Derat, Alexandre Barrozo, et al.
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of 7