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The Journal of Chemical Physics
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July 9, 2025
Evaluating the gradients of localized diabatic state energies and couplings at minimum cost
Vishikh Athavale, Joseph E Subotnik, Tian Qiu
The Journal of Chemical Physics
|
October 23, 2021
On the inclusion of one double within CIS and TDDFT
Vishikh Athavale, Hung-Hsuan Teh, Joseph E Subotnik
The Journal of Chemical Physics
|
December 31, 2022
Analytical gradients and derivative couplings for the TDDFT-1D method
Vishikh Athavale, Hung-Hsuan Teh, Yihan Shao, et al.
The Journal of Chemical Physics
|
December 21, 2023
To guess or not to guess excited state amplitudes during optimization and dynamics
D Vale Cofer-Shabica, Vishikh Athavale, Joseph E Subotnik
Journal of Chemical Theory and Computation
|
August 27, 2025
A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules
Vishikh Athavale, D Vale Cofer-Shabica, Joseph E Subotnik
The Journal of Physical Chemistry Letters
|
February 19, 2026
High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units
Vishikh Athavale, Maksim Kulichenko, Sebastian Fernandez-Alberti, et al.
Journal of Chemical Theory and Computation
|
September 25, 2025
PYSEQM 2.0: Accelerated Semiempirical Excited-State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier, et al.
The Journal of Chemical Physics
|
January 27, 2026
Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry
Vishikh Athavale, Maksim Kulichenko, Nikita Fedik, et al.
The Journal of Chemical Physics
|
September 20, 2023
Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency
Vishikh Athavale, Xuezhi Bian, Zhen Tao, et al.
Journal of Chemical Theory and Computation
|
May 24, 2022
Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase
Hsing-Ta Chen, Junhan Chen, D Vale Cofer-Shabica, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
July 9, 2025
Evaluating the gradients of localized diabatic state energies and couplings at minimum cost
Vishikh Athavale, Joseph E Subotnik, Tian Qiu
The Journal of Chemical Physics
|
October 23, 2021
On the inclusion of one double within CIS and TDDFT
Vishikh Athavale, Hung-Hsuan Teh, Joseph E Subotnik
The Journal of Chemical Physics
|
December 31, 2022
Analytical gradients and derivative couplings for the TDDFT-1D method
Vishikh Athavale, Hung-Hsuan Teh, Yihan Shao, et al.
The Journal of Chemical Physics
|
December 21, 2023
To guess or not to guess excited state amplitudes during optimization and dynamics
D Vale Cofer-Shabica, Vishikh Athavale, Joseph E Subotnik
Journal of Chemical Theory and Computation
|
August 27, 2025
A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules
Vishikh Athavale, D Vale Cofer-Shabica, Joseph E Subotnik
The Journal of Physical Chemistry Letters
|
February 19, 2026
High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units
Vishikh Athavale, Maksim Kulichenko, Sebastian Fernandez-Alberti, et al.
Journal of Chemical Theory and Computation
|
September 25, 2025
PYSEQM 2.0: Accelerated Semiempirical Excited-State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier, et al.
The Journal of Chemical Physics
|
January 27, 2026
Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry
Vishikh Athavale, Maksim Kulichenko, Nikita Fedik, et al.
The Journal of Chemical Physics
|
September 20, 2023
Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency
Vishikh Athavale, Xuezhi Bian, Zhen Tao, et al.
Journal of Chemical Theory and Computation
|
May 24, 2022
Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase
Hsing-Ta Chen, Junhan Chen, D Vale Cofer-Shabica, et al.
Page
of 2