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Journal of Chemical Theory and Computation
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February 18, 2026
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN
Yu Lim Kim, Yong Han, Peng Xu, et al.
Journal of the American Chemical Society
|
April 10, 2003
Alpha,2-, alpha,3-, and alpha,4-dehydrophenol radical anions: formation, reactivity, and energetics leading to the heats of formation of alpha,2-, alpha,3-, and alpha,4-oxocyclohexadienylidene
Dana R Reed, Michael C Hare, Alireza Fattahi, et al.
The Journal of Chemical Physics
|
April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method
Hiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2023
Intermolecular interactions in clusters of ethylammonium nitrate and 1-amino-1,2,3-triazole
Shinae Kim, Justin A Conrad, Garrett M Tow, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Potential energy surfaces of SimOn cluster formation and isomerization
Pavel V Avramov, Ivana Adamovic, Kai-Ming Ho, et al.
Journal of Chemical Theory and Computation
|
November 18, 2020
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm
Giuseppe M J Barca, Jorge L Galvez-Vallejo, David L Poole, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems
Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, et al.
Dalton Transactions (Cambridge, England : 2003)
|
June 9, 2012
Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives
Kenneth Hanson, Luke Roskop, Niral Patel, et al.
The Journal of Chemical Physics
|
January 29, 2024
Prediction of stability constants of metal-ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
Federico Zahariev, Tamalika Ash, Erandika Karunaratne, et al.
The Journal of Chemical Physics
|
December 22, 2023
Spin-orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation
Taiji Nakamura, Beni B Dangi, Lu Wu, et al.
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of 26
Search research articles
Search
Showing results (221-230 of 258) with videos related to
Sort By:
Page
of 26
Journal of Chemical Theory and Computation
|
February 18, 2026
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN
Yu Lim Kim, Yong Han, Peng Xu, et al.
Journal of the American Chemical Society
|
April 10, 2003
Alpha,2-, alpha,3-, and alpha,4-dehydrophenol radical anions: formation, reactivity, and energetics leading to the heats of formation of alpha,2-, alpha,3-, and alpha,4-oxocyclohexadienylidene
Dana R Reed, Michael C Hare, Alireza Fattahi, et al.
The Journal of Chemical Physics
|
April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method
Hiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2023
Intermolecular interactions in clusters of ethylammonium nitrate and 1-amino-1,2,3-triazole
Shinae Kim, Justin A Conrad, Garrett M Tow, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Potential energy surfaces of SimOn cluster formation and isomerization
Pavel V Avramov, Ivana Adamovic, Kai-Ming Ho, et al.
Journal of Chemical Theory and Computation
|
November 18, 2020
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm
Giuseppe M J Barca, Jorge L Galvez-Vallejo, David L Poole, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Energy-Efficient Computational Chemistry: Comparison of x86 and ARM Systems
Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, et al.
Dalton Transactions (Cambridge, England : 2003)
|
June 9, 2012
Photophysical and electrochemical properties of 1,3-bis(2-pyridylimino)isoindolate platinum(II) derivatives
Kenneth Hanson, Luke Roskop, Niral Patel, et al.
The Journal of Chemical Physics
|
January 29, 2024
Prediction of stability constants of metal-ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
Federico Zahariev, Tamalika Ash, Erandika Karunaratne, et al.
The Journal of Chemical Physics
|
December 22, 2023
Spin-orbit coupling of electrons on separate lanthanide atoms of Pr2O2 and its singly charged cation
Taiji Nakamura, Beni B Dangi, Lu Wu, et al.
Page
of 26