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Physical Chemistry Chemical Physics : PCCP
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August 15, 2013
Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis
Matthew Goldey, Anthony Dutoi, Martin Head-Gordon
Biophysical Journal
|
September 7, 2017
Effect of a Paramagnetic Spin Label on the Intrinsically Disordered Peptide Ensemble of Amyloid-β
Sukanya Sasmal, James Lincoff, Teresa Head-Gordon
The Journal of Chemical Physics
|
November 9, 2015
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
Alex Albaugh, Omar Demerdash, Teresa Head-Gordon
The Journal of Chemical Physics
|
December 3, 2005
An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis
WanZhen Liang, Yi Zhao, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
January 13, 2026
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
Zhenling Wang, Yao Shen, Martin Head-Gordon
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
|
January 3, 2023
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets
Jiashu Liang, Zhe Wang, Jie Li, et al.
Page
of 65
Search research articles
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Showing results (171-180 of 649) with videos related to
Sort By:
Page
of 65
Physical Chemistry Chemical Physics : PCCP
|
August 15, 2013
Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis
Matthew Goldey, Anthony Dutoi, Martin Head-Gordon
Biophysical Journal
|
September 7, 2017
Effect of a Paramagnetic Spin Label on the Intrinsically Disordered Peptide Ensemble of Amyloid-β
Sukanya Sasmal, James Lincoff, Teresa Head-Gordon
The Journal of Chemical Physics
|
November 9, 2015
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
Alex Albaugh, Omar Demerdash, Teresa Head-Gordon
The Journal of Chemical Physics
|
December 3, 2005
An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis
WanZhen Liang, Yi Zhao, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
January 13, 2026
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
Zhenling Wang, Yao Shen, Martin Head-Gordon
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
|
January 3, 2023
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets
Jiashu Liang, Zhe Wang, Jie Li, et al.
Page
of 65