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Theoretical and Computational Chemistry

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Vale Cofer-Shabica

2 results in Authors: Vale Cofer-Shabica

Theoretical and Computational Chemistry

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, Vale Cofer-Shabica, Zeyu Zhou, Vishikh Athavale, Gregory Medders, Maximilian Menger, Joseph Subotnik, Zuxin Jin

Version 2 posted 15 February 2022

394

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Theoretical and Computational Chemistry

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations

Vale Cofer-Shabica, Maximilian Menger, Qi Ou, Yihan Shao, Joseph Subotnik, Shirin Faraji

Version 1 posted 02 March 2022

213

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1

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