Showing results (11-20 of 115) with videos related to
Sort By:
Pageof 12
The Journal of Chemical Physics|December 3, 2013
Theoretical rotation-vibration spectrum of thioformaldehydeAndrey Yachmenev, Iakov Polyak, Walter ThielThe Journal of Chemical Physics|February 12, 2015
Density fitting for three-electron integrals in explicitly correlated electronic structure theoryJames C Womack, Frederick R ManbyThe 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 ThielThe Journal of Chemical Physics|February 14, 2006
Explicitly correlated second-order perturbation theory using density fitting and local approximationsHans-Joachim Werner, Frederick R ManbyJournal 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 ThielThe Journal of Chemical Physics|August 31, 2004
An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminalAndrew J May, Frederick R ManbyJournal of Chemical Theory and Computation|August 7, 2018
Wavefunction-like Correlation Model for Use in Hybrid Density FunctionalsTimothy C Wiles, Frederick R ManbyThe Journal of Chemical Physics|April 8, 2017
How Markovian is exciton dynamics in purple bacteria?Felix Vaughan, Noah Linden, Frederick R ManbyPhysical 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.Pageof 12