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The Journal of Chemical Physics
|
June 5, 2026
Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading
Daniel Del Angel Cruz, Jorge L Galvez Vallejo, Mark S Gordon
Journal of the American Chemical Society
|
July 18, 2002
Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanisms
Cheol Ho Choi, Da-Jiang Liu, J W Evans, et al.
Chemical Reviews
|
August 27, 2011
Fragmentation methods: a route to accurate calculations on large systems
Mark S Gordon, Dmitri G Fedorov, Spencer R Pruitt, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 7, 2012
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
Spencer R Pruitt, Matthew A Addicoat, Michael A Collins, et al.
The Journal of Physical Chemistry. A
|
March 1, 2019
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods
Shiro Koseki, Nikita Matsunaga, Toshio Asada, et al.
The Journal of Chemical Physics
|
January 26, 2011
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin
Takeshi Nagata, Dmitri G Fedorov, Toshihiko Sawada, et al.
The Journal of Chemical Physics
|
January 18, 2006
Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface
Christine M Aikens, Graham D Fletcher, Michael W Schmidt, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 31, 2024
Analysis of bonding motifs in unusual molecules II: infinitene
Katherine N Ferreras, Taylor Harville, Daniel Del Angel Cruz, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 28, 2007
Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces
Rosa Becerra, Ian W Carpenter, Mark S Gordon, et al.
The Journal of Physical Chemistry. A
|
November 15, 2017
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses
Aaron C West, Juan J Duchimaza-Heredia, Mark S Gordon, et al.
Page
of 26
Search research articles
Search
Showing results (161-170 of 258) with videos related to
Sort By:
Page
of 26
The Journal of Chemical Physics
|
June 5, 2026
Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading
Daniel Del Angel Cruz, Jorge L Galvez Vallejo, Mark S Gordon
Journal of the American Chemical Society
|
July 18, 2002
Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanisms
Cheol Ho Choi, Da-Jiang Liu, J W Evans, et al.
Chemical Reviews
|
August 27, 2011
Fragmentation methods: a route to accurate calculations on large systems
Mark S Gordon, Dmitri G Fedorov, Spencer R Pruitt, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 7, 2012
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
Spencer R Pruitt, Matthew A Addicoat, Michael A Collins, et al.
The Journal of Physical Chemistry. A
|
March 1, 2019
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods
Shiro Koseki, Nikita Matsunaga, Toshio Asada, et al.
The Journal of Chemical Physics
|
January 26, 2011
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin
Takeshi Nagata, Dmitri G Fedorov, Toshihiko Sawada, et al.
The Journal of Chemical Physics
|
January 18, 2006
Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface
Christine M Aikens, Graham D Fletcher, Michael W Schmidt, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 31, 2024
Analysis of bonding motifs in unusual molecules II: infinitene
Katherine N Ferreras, Taylor Harville, Daniel Del Angel Cruz, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 28, 2007
Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces
Rosa Becerra, Ian W Carpenter, Mark S Gordon, et al.
The Journal of Physical Chemistry. A
|
November 15, 2017
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses
Aaron C West, Juan J Duchimaza-Heredia, Mark S Gordon, et al.
Page
of 26