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Head-Gordon

Showing results (281-290 of 626) with videos related to

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The Journal of Chemical Physics|April 21, 2007
Representability problems for coarse-grained water potentialsMargaret E Johnson, Teresa Head-Gordon, Ard A Louis
The Journal of Chemical Physics|January 17, 2015
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theoryDavid W Small, Eric J Sundstrom, Martin Head-Gordon
The Journal of Chemical Physics|March 10, 2015
A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree FockDavid W Small, Eric J Sundstrom, Martin Head-Gordon
The Journal of Physical Chemistry. A|October 14, 2010
Ab initio molecular dynamics with dual basis set methodsRyan P Steele, Martin Head-Gordon, John C Tully
Faraday Discussions|March 31, 2012
Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculationsEloy Ramos-Cordoba, Daniel S Lambrecht, Martin Head-Gordon
The Journal of Physical Chemistry. B|September 14, 2017
Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp EliminasesSaurabh Belsare, Viren Pattni, Matthias Heyden, et al.
The Journal of Physical Chemistry Letters|March 29, 2017
Accurate Classical Polarization Solution with No Self-Consistent Field IterationsAlex Albaugh, Anders M N Niklasson, Teresa Head-Gordon
Physical Chemistry Chemical Physics : PCCP|February 7, 2017
Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force fieldAlexander Esser, Saurabh Belsare, Dominik Marx, et al.
Journal of Chemical Theory and Computation|November 15, 2018
Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water MoleculeAkshaya K Das, Omar N Demerdash, Teresa Head-Gordon
The Journal of Chemical Physics|January 6, 2006
Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinatesJoseph E Subotnik, Anthony D Dutoi, Martin Head-Gordon
Pageof 63

Showing results (281-290 of 626) with videos related to

Sort By:
Pageof 63
The Journal of Chemical Physics|April 21, 2007
Representability problems for coarse-grained water potentialsMargaret E Johnson, Teresa Head-Gordon, Ard A Louis
The Journal of Chemical Physics|January 17, 2015
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theoryDavid W Small, Eric J Sundstrom, Martin Head-Gordon
The Journal of Chemical Physics|March 10, 2015
A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree FockDavid W Small, Eric J Sundstrom, Martin Head-Gordon
The Journal of Physical Chemistry. A|October 14, 2010
Ab initio molecular dynamics with dual basis set methodsRyan P Steele, Martin Head-Gordon, John C Tully
Faraday Discussions|March 31, 2012
Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculationsEloy Ramos-Cordoba, Daniel S Lambrecht, Martin Head-Gordon
The Journal of Physical Chemistry. B|September 14, 2017
Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp EliminasesSaurabh Belsare, Viren Pattni, Matthias Heyden, et al.
The Journal of Physical Chemistry Letters|March 29, 2017
Accurate Classical Polarization Solution with No Self-Consistent Field IterationsAlex Albaugh, Anders M N Niklasson, Teresa Head-Gordon
Physical Chemistry Chemical Physics : PCCP|February 7, 2017
Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force fieldAlexander Esser, Saurabh Belsare, Dominik Marx, et al.
Journal of Chemical Theory and Computation|November 15, 2018
Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water MoleculeAkshaya K Das, Omar N Demerdash, Teresa Head-Gordon
The Journal of Chemical Physics|January 6, 2006
Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinatesJoseph E Subotnik, Anthony D Dutoi, Martin Head-Gordon
Pageof 63