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Journal of Chemical Theory and Computation
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April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao, Qinghui Ge, Paul R Horn, et al.
Journal of Chemical Theory and Computation
|
August 12, 2021
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals
Matthias Loipersberger, Luke W Bertels, Joonho Lee, et al.
Journal of Chemical Theory and Computation
|
September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
Hengyuan Shen, Nicola Bogo, Christopher J Stein, et al.
The Journal of Chemical Physics
|
April 28, 2023
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3
Jonathan Wong, Brad Ganoe, Xiao Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2021
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Christianna N Lininger, Joseph A Gauthier, Wan-Lu Li, et al.
Angewandte Chemie (International Ed. in English)
|
June 27, 2019
Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases
Jason Fang, Diptarka Hait, Martin Head-Gordon, et al.
Environmental Science & Technology
|
December 21, 2016
Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays
Luis Ruiz Pestana, Kedarnath Kolluri, Teresa Head-Gordon, et al.
The Journal of Physical Chemistry Letters
|
October 20, 2022
Spontaneous Formation of Hydrogen Peroxide in Water Microdroplets
Joseph P Heindel, Hongxia Hao, R Allen LaCour, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
April 23, 2005
Auxiliary basis expansions for large-scale electronic structure calculations
Yousung Jung, Alex Sodt, Peter M W Gill, et al.
The Journal of Chemical Physics
|
November 20, 2004
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method
Yousung Jung, Rohini C Lochan, Anthony D Dutoi, et al.
Page
of 63
Search research articles
Search
Showing results (331-340 of 626) with videos related to
Sort By:
Page
of 63
Journal of Chemical Theory and Computation
|
April 5, 2018
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao, Qinghui Ge, Paul R Horn, et al.
Journal of Chemical Theory and Computation
|
August 12, 2021
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals
Matthias Loipersberger, Luke W Bertels, Joonho Lee, et al.
Journal of Chemical Theory and Computation
|
September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
Hengyuan Shen, Nicola Bogo, Christopher J Stein, et al.
The Journal of Chemical Physics
|
April 28, 2023
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3
Jonathan Wong, Brad Ganoe, Xiao Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2021
Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals
Christianna N Lininger, Joseph A Gauthier, Wan-Lu Li, et al.
Angewandte Chemie (International Ed. in English)
|
June 27, 2019
Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases
Jason Fang, Diptarka Hait, Martin Head-Gordon, et al.
Environmental Science & Technology
|
December 21, 2016
Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays
Luis Ruiz Pestana, Kedarnath Kolluri, Teresa Head-Gordon, et al.
The Journal of Physical Chemistry Letters
|
October 20, 2022
Spontaneous Formation of Hydrogen Peroxide in Water Microdroplets
Joseph P Heindel, Hongxia Hao, R Allen LaCour, et al.
Proceedings of the National Academy of Sciences of the United States of America
|
April 23, 2005
Auxiliary basis expansions for large-scale electronic structure calculations
Yousung Jung, Alex Sodt, Peter M W Gill, et al.
The Journal of Chemical Physics
|
November 20, 2004
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method
Yousung Jung, Rohini C Lochan, Anthony D Dutoi, et al.
Page
of 63