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Journal of Chemical Theory and Computation
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August 3, 2018
Optimized Pair Natural Orbitals for the Coupled Cluster Methods
Marjory C Clement, Jinmei Zhang, Cannada A Lewis, et al.
The Journal of Chemical Physics
|
February 8, 2023
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]
Conner Masteran, Ashutosh Kumar, Nakul Teke, et al.
The Journal of Chemical Physics
|
October 27, 2016
Monte Carlo explicitly correlated second-order many-body perturbation theory
Cole M Johnson, Alexander E Doran, Jinmei Zhang, et al.
The Journal of Chemical Physics
|
April 1, 2023
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, et al.
Journal of Chemical Theory and Computation
|
November 3, 2023
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules
Yuqi Wang, Yang Guo, Frank Neese, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure
Luke B Roskop, Liguo Kong, Edward F Valeev, et al.
Journal of the American Chemical Society
|
July 27, 2006
Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors
Edward F Valeev, Veaceslav Coropceanu, Demetrio A da Silva Filho, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2024
Economical quasi-Newton unitary optimization of electronic orbitals
Samuel A Slattery, Kshitijkumar A Surjuse, Charles C Peterson, et al.
Journal of Chemical Theory and Computation
|
October 4, 2023
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules
Edward F Valeev, Robert J Harrison, Adam A Holmes, et al.
Journal of Chemical Theory and Computation
|
June 10, 2016
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods
Luke B Roskop, Edward F Valeev, Emily A Carter, et al.
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of 9
Search research articles
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Showing results (61-70 of 87) with videos related to
Sort By:
Page
of 9
Journal of Chemical Theory and Computation
|
August 3, 2018
Optimized Pair Natural Orbitals for the Coupled Cluster Methods
Marjory C Clement, Jinmei Zhang, Cannada A Lewis, et al.
The Journal of Chemical Physics
|
February 8, 2023
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]
Conner Masteran, Ashutosh Kumar, Nakul Teke, et al.
The Journal of Chemical Physics
|
October 27, 2016
Monte Carlo explicitly correlated second-order many-body perturbation theory
Cole M Johnson, Alexander E Doran, Jinmei Zhang, et al.
The Journal of Chemical Physics
|
April 1, 2023
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, et al.
Journal of Chemical Theory and Computation
|
November 3, 2023
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules
Yuqi Wang, Yang Guo, Frank Neese, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure
Luke B Roskop, Liguo Kong, Edward F Valeev, et al.
Journal of the American Chemical Society
|
July 27, 2006
Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors
Edward F Valeev, Veaceslav Coropceanu, Demetrio A da Silva Filho, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2024
Economical quasi-Newton unitary optimization of electronic orbitals
Samuel A Slattery, Kshitijkumar A Surjuse, Charles C Peterson, et al.
Journal of Chemical Theory and Computation
|
October 4, 2023
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules
Edward F Valeev, Robert J Harrison, Adam A Holmes, et al.
Journal of Chemical Theory and Computation
|
June 10, 2016
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods
Luke B Roskop, Edward F Valeev, Emily A Carter, et al.
Page
of 9