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Chemical Science
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December 21, 2018
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis
Yuezhi Mao, Martin Head-Gordon, Yihan Shao
The Journal of Chemical Physics
|
March 10, 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H<sub>2</sub>
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 18, 2022
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
Hengyuan Shen, Zhenling Wang, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 16, 2023
Even Faster Exact Exchange for Solids via Tensor Hypercontraction
Adam Rettig, Joonho Lee, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 4, 2019
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory
Joonho Lee, Lin Lin, Martin Head-Gordon
Journal of the American Chemical Society
|
August 12, 2010
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states
Franziska Bell, David Casanova, Martin Head-Gordon
Physical Review Letters
|
December 31, 2008
Locating multiple self-consistent field solutions: an approach inspired by metadynamics
Alex J W Thom, Martin Head-Gordon
The Journal of Chemical Physics
|
October 27, 2016
Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models
Susi Lehtola, John Parkhill, Martin Head-Gordon
The Journal of Chemical Physics
|
February 15, 2023
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theory
Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
April 6, 2011
Characterization of electronically excited states in anionic acetonitrile clusters
Julian Azar, Westin Kurlancheek, Martin Head-Gordon
Page
of 44
Search research articles
Search
Showing results (101-110 of 438) with videos related to
Sort By:
Page
of 44
Chemical Science
|
December 21, 2018
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis
Yuezhi Mao, Martin Head-Gordon, Yihan Shao
The Journal of Chemical Physics
|
March 10, 2019
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H<sub>2</sub>
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 18, 2022
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
Hengyuan Shen, Zhenling Wang, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
August 16, 2023
Even Faster Exact Exchange for Solids via Tensor Hypercontraction
Adam Rettig, Joonho Lee, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
December 4, 2019
Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller-Plesset Perturbation Theory
Joonho Lee, Lin Lin, Martin Head-Gordon
Journal of the American Chemical Society
|
August 12, 2010
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states
Franziska Bell, David Casanova, Martin Head-Gordon
Physical Review Letters
|
December 31, 2008
Locating multiple self-consistent field solutions: an approach inspired by metadynamics
Alex J W Thom, Martin Head-Gordon
The Journal of Chemical Physics
|
October 27, 2016
Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models
Susi Lehtola, John Parkhill, Martin Head-Gordon
The Journal of Chemical Physics
|
February 15, 2023
Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller-Plesset theory
Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon
Physical Chemistry Chemical Physics : PCCP
|
April 6, 2011
Characterization of electronically excited states in anionic acetonitrile clusters
Julian Azar, Westin Kurlancheek, Martin Head-Gordon
Page
of 44