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Ethan Alguire

Showing results (1-10 of 9) with videos related to

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The Journal of Chemical Physics|August 3, 2011
Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singlesEthan Alguire, Joseph E Subotnik
The Journal of Chemical Physics|November 28, 2012
Optimal diabatic states based on solvation parametersEthan Alguire, Joseph E Subotnik
The Journal of Chemical Physics|October 5, 2013
Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singlesShervin Fatehi, Ethan Alguire, Joseph E Subotnik
Journal of Chemical Theory and Computation|October 8, 2016
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale SimulationsAmber Jain, Ethan Alguire, Joseph E Subotnik
The Journal of Chemical Physics|June 21, 2013
Communication: an inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited statesXinle Liu, Qi Ou, Ethan Alguire, et al.
The Journal of Chemical Physics|December 24, 2011
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invarianceShervin Fatehi, Ethan Alguire, Yihan Shao, et al.
The Journal of Chemical Physics|February 3, 2020
TD-DFT spin-adiabats with analytic nonadiabatic derivative couplingsNicole Bellonzi, Ethan Alguire, Shervin Fatehi, et al.
The Journal of Chemical Physics|July 17, 2014
Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximationQi Ou, Shervin Fatehi, Ethan Alguire, et al.
The Journal of Chemical Physics|September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEvgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
Pageof 1

Showing results (1-10 of 9) with videos related to

Sort By:
Pageof 1
The Journal of Chemical Physics|August 3, 2011
Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singlesEthan Alguire, Joseph E Subotnik
The Journal of Chemical Physics|November 28, 2012
Optimal diabatic states based on solvation parametersEthan Alguire, Joseph E Subotnik
The Journal of Chemical Physics|October 5, 2013
Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singlesShervin Fatehi, Ethan Alguire, Joseph E Subotnik
Journal of Chemical Theory and Computation|October 8, 2016
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale SimulationsAmber Jain, Ethan Alguire, Joseph E Subotnik
The Journal of Chemical Physics|June 21, 2013
Communication: an inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited statesXinle Liu, Qi Ou, Ethan Alguire, et al.
The Journal of Chemical Physics|December 24, 2011
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invarianceShervin Fatehi, Ethan Alguire, Yihan Shao, et al.
The Journal of Chemical Physics|February 3, 2020
TD-DFT spin-adiabats with analytic nonadiabatic derivative couplingsNicole Bellonzi, Ethan Alguire, Shervin Fatehi, et al.
The Journal of Chemical Physics|July 17, 2014
Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximationQi Ou, Shervin Fatehi, Ethan Alguire, et al.
The Journal of Chemical Physics|September 2, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 packageEvgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, et al.
Pageof 1