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Iakov Polyak

Showing results (1-10 of 17) with videos related to

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The Journal of Chemical Physics|December 3, 2013
Theoretical rotation-vibration spectrum of thioformaldehydeAndrey Yachmenev, Iakov Polyak, Walter Thiel
The Journal of Physical Chemistry. B|April 23, 2013
Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanoneIakov Polyak, Manfred T Reetz, Walter Thiel
Journal of the American Chemical Society|January 14, 2012
Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reactionIakov Polyak, Manfred T Reetz, Walter Thiel
Physical Chemistry Chemical Physics : PCCP|June 27, 2013
A microiterative intrinsic reaction coordinate method for large QM/MM systemsIakov Polyak, Eliot Boulanger, Kakali Sen, et al.
The Journal of Chemical Physics|August 17, 2013
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbationIakov Polyak, Tobias Benighaus, Eliot Boulanger, et al.
The Journal of Chemical Physics|September 3, 2015
A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transferIakov Polyak, Charlotte S M Allan, Graham A Worth
The Journal of Chemical Physics|October 2, 2020
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footingMarat Sibaev, Iakov Polyak, Frederick R Manby, et al.
The Journal of Chemical Physics|February 3, 2019
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regressionIakov Polyak, Gareth W Richings, Scott Habershon, et al.
Journal of Chemical Theory and Computation|June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster TheoryGiovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.
Journal of the American Chemical Society|February 23, 2012
Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition stateHansel Gómez, Iakov Polyak, Walter Thiel, et al.
Pageof 2

Showing results (1-10 of 17) with videos related to

Sort By:
Pageof 2
The Journal of Chemical Physics|December 3, 2013
Theoretical rotation-vibration spectrum of thioformaldehydeAndrey Yachmenev, Iakov Polyak, Walter Thiel
The Journal of Physical Chemistry. B|April 23, 2013
Quantum mechanical/molecular mechanical study on the enantioselectivity of the enzymatic Baeyer-Villiger reaction of 4-hydroxycyclohexanoneIakov Polyak, Manfred T Reetz, Walter Thiel
Journal of the American Chemical Society|January 14, 2012
Quantum mechanical/molecular mechanical study on the mechanism of the enzymatic Baeyer-Villiger reactionIakov Polyak, Manfred T Reetz, Walter Thiel
Physical Chemistry Chemical Physics : PCCP|June 27, 2013
A microiterative intrinsic reaction coordinate method for large QM/MM systemsIakov Polyak, Eliot Boulanger, Kakali Sen, et al.
The Journal of Chemical Physics|August 17, 2013
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbationIakov Polyak, Tobias Benighaus, Eliot Boulanger, et al.
The Journal of Chemical Physics|September 3, 2015
A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transferIakov Polyak, Charlotte S M Allan, Graham A Worth
The Journal of Chemical Physics|October 2, 2020
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footingMarat Sibaev, Iakov Polyak, Frederick R Manby, et al.
The Journal of Chemical Physics|February 3, 2019
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regressionIakov Polyak, Gareth W Richings, Scott Habershon, et al.
Journal of Chemical Theory and Computation|June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster TheoryGiovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.
Journal of the American Chemical Society|February 23, 2012
Retaining glycosyltransferase mechanism studied by QM/MM methods: lipopolysaccharyl-α-1,4-galactosyltransferase C transfers α-galactose via an oxocarbenium ion-like transition stateHansel Gómez, Iakov Polyak, Walter Thiel, et al.
Pageof 2