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The Journal of Physical Chemistry Letters
|
June 7, 2023
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals
Justin J Talbot, Romit Chakraborty, Hengyuan Shen, et al.
Journal of Computational Chemistry
|
March 10, 2026
Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems
Siyavash Moradi, Rebecca Tomann, Martin Head-Gordon, et al.
Journal of the American Chemical Society
|
June 1, 2006
Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity
Yousung Jung, Marcin Brynda, Philip P Power, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 22, 2017
Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis
Jonathan Thirman, Elric Engelage, Stefan M Huber, et al.
Journal of Chemical Information and Modeling
|
September 7, 2021
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction
Xingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, et al.
Journal of Materials Chemistry. A
|
March 9, 2021
Computational Modeling Predicts the Stability of Both Pd<sup>+</sup> and Pd<sup>2+</sup> Ion-Exchanged into H-CHA
Jeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T Bell
The Journal of Chemical Physics
|
September 11, 2009
Dispersion-corrected Møller-Plesset second-order perturbation theory
Alexandre Tkatchenko, Robert A DiStasio, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation
|
April 11, 2017
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
Jonathon Witte, Narbe Mardirossian, Jeffrey B Neaton, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
December 9, 2024
Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry
Josie Hendrix, Diptarka Hait, Hope A Michelsen, et al.
The Journal of Chemical Physics
|
July 17, 2015
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
Samuel Manzer, Paul R Horn, Narbe Mardirossian, et al.
Page
of 63
Search research articles
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Showing results (311-320 of 626) with videos related to
Sort By:
Page
of 63
The Journal of Physical Chemistry Letters
|
June 7, 2023
A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals
Justin J Talbot, Romit Chakraborty, Hengyuan Shen, et al.
Journal of Computational Chemistry
|
March 10, 2026
Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems
Siyavash Moradi, Rebecca Tomann, Martin Head-Gordon, et al.
Journal of the American Chemical Society
|
June 1, 2006
Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity
Yousung Jung, Marcin Brynda, Philip P Power, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 22, 2017
Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis
Jonathan Thirman, Elric Engelage, Stefan M Huber, et al.
Journal of Chemical Information and Modeling
|
September 7, 2021
Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction
Xingyi Guan, Itai Leven, Farnaz Heidar-Zadeh, et al.
Journal of Materials Chemistry. A
|
March 9, 2021
Computational Modeling Predicts the Stability of Both Pd<sup>+</sup> and Pd<sup>2+</sup> Ion-Exchanged into H-CHA
Jeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T Bell
The Journal of Chemical Physics
|
September 11, 2009
Dispersion-corrected Møller-Plesset second-order perturbation theory
Alexandre Tkatchenko, Robert A DiStasio, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation
|
April 11, 2017
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
Jonathon Witte, Narbe Mardirossian, Jeffrey B Neaton, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
December 9, 2024
Hydrogen ejection from hydrocarbons: Characterization and relevance in soot formation and interstellar chemistry
Josie Hendrix, Diptarka Hait, Hope A Michelsen, et al.
The Journal of Chemical Physics
|
July 17, 2015
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
Samuel Manzer, Paul R Horn, Narbe Mardirossian, et al.
Page
of 63