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Journal of Chemical Theory and Computation
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September 2, 2022
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory
Adam Rettig, James Shee, Joonho Lee, et al.
Nature Communications
|
May 25, 2022
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow
Hassan A Aljama, Martin Head-Gordon, Alexis T Bell
The Journal of Physical Chemistry. A
|
February 10, 2010
Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods
Keith V Lawler, David W Small, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 25, 2015
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
Paul M Zimmerman, Martin Head-Gordon, Alexis T Bell
Journal of Chemical Theory and Computation
|
November 19, 2015
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes
David W Small, Keith V Lawler, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
January 18, 2018
Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO<sub>2</sub> on Copper?
Alejandro J Garza, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics
|
January 17, 2015
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory
David 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 Fock
David 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 methods
Ryan 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 calculations
Eloy Ramos-Cordoba, Daniel S Lambrecht, Martin Head-Gordon
Page
of 44
Search research articles
Search
Showing results (181-190 of 438) with videos related to
Sort By:
Page
of 44
Journal of Chemical Theory and Computation
|
September 2, 2022
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory
Adam Rettig, James Shee, Joonho Lee, et al.
Nature Communications
|
May 25, 2022
Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow
Hassan A Aljama, Martin Head-Gordon, Alexis T Bell
The Journal of Physical Chemistry. A
|
February 10, 2010
Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods
Keith V Lawler, David W Small, Martin Head-Gordon
Journal of Chemical Theory and Computation
|
November 25, 2015
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
Paul M Zimmerman, Martin Head-Gordon, Alexis T Bell
Journal of Chemical Theory and Computation
|
November 19, 2015
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes
David W Small, Keith V Lawler, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
January 18, 2018
Is Subsurface Oxygen Necessary for the Electrochemical Reduction of CO<sub>2</sub> on Copper?
Alejandro J Garza, Alexis T Bell, Martin Head-Gordon
The Journal of Chemical Physics
|
January 17, 2015
Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory
David 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 Fock
David 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 methods
Ryan 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 calculations
Eloy Ramos-Cordoba, Daniel S Lambrecht, Martin Head-Gordon
Page
of 44