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Physical Chemistry Chemical Physics : PCCP
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August 9, 2008
Aqueous peptides as experimental models for hydration water dynamics near protein surfaces
Cecile Malardier-Jugroot, Margaret E Johnson, Rajesh K Murarka, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
Automated Transition State Searches without Evaluating the Hessian
Shaama Mallikarjun Sharada, Paul M Zimmerman, Alexis T Bell, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
Kristina D Closser, Qinghui Ge, Yuezhi Mao, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 19, 2014
Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
Nicholas J Mayhall, Paul R Horn, Eric J Sundstrom, et al.
Journal of the American Chemical Society
|
June 21, 2014
Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes
Christopher S Letko, Julien A Panetier, Martin Head-Gordon, et al.
Arxiv
|
March 4, 2025
Deep Learning of Proteins with Local and Global Regions of Disorder
Oufan Zhang, Zi Hao Liu, Julie D Forman-Kay, et al.
Nature Computational Science
|
January 4, 2024
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity
Xingyi Guan, Joseph P Heindel, Taehee Ko, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
April 20, 2007
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes
Erika A Cobar, Rustam Z Khaliullin, Robert G Bergman, et al.
Journal of the American Chemical Society
|
March 13, 2003
Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments
Steven R Gwaltney, Sergiy V Rosokha, Martin Head-Gordon, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 13, 2012
Predicting cavity formation free energy: how far is the Gaussian approximation valid?
T Head-Gordon, R M Lynden-Bell, John R Dowdle, et al.
Page
of 63
Search research articles
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Showing results (411-420 of 626) with videos related to
Sort By:
Page
of 63
Physical Chemistry Chemical Physics : PCCP
|
August 9, 2008
Aqueous peptides as experimental models for hydration water dynamics near protein surfaces
Cecile Malardier-Jugroot, Margaret E Johnson, Rajesh K Murarka, et al.
Journal of Chemical Theory and Computation
|
November 24, 2015
Automated Transition State Searches without Evaluating the Hessian
Shaama Mallikarjun Sharada, Paul M Zimmerman, Alexis T Bell, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
Kristina D Closser, Qinghui Ge, Yuezhi Mao, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 19, 2014
Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
Nicholas J Mayhall, Paul R Horn, Eric J Sundstrom, et al.
Journal of the American Chemical Society
|
June 21, 2014
Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes
Christopher S Letko, Julien A Panetier, Martin Head-Gordon, et al.
Arxiv
|
March 4, 2025
Deep Learning of Proteins with Local and Global Regions of Disorder
Oufan Zhang, Zi Hao Liu, Julie D Forman-Kay, et al.
Nature Computational Science
|
January 4, 2024
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity
Xingyi Guan, Joseph P Heindel, Taehee Ko, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
April 20, 2007
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes
Erika A Cobar, Rustam Z Khaliullin, Robert G Bergman, et al.
Journal of the American Chemical Society
|
March 13, 2003
Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments
Steven R Gwaltney, Sergiy V Rosokha, Martin Head-Gordon, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 13, 2012
Predicting cavity formation free energy: how far is the Gaussian approximation valid?
T Head-Gordon, R M Lynden-Bell, John R Dowdle, et al.
Page
of 63