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Journal of Chemical Theory and Computation|July 3, 2023
A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein ModelJunhan Chen, Joseph E SubotnikThe Journal of Chemical Physics|June 22, 2022
On the meaning of Berry force for unrestricted systems treated with mean-field electronic structureXuezhi Bian, Tian Qiu, Junhan Chen, et al.Journal of Chemical Theory and Computation|October 9, 2023
Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare-Event Nonadiabatic Transitions in the Condensed PhaseAlec J Coffman, Zuxin Jin, Junhan Chen, et al.The Journal of Physical Chemistry. A|October 15, 2011
Fewest-switches surface hopping and decoherence in multiple dimensionsJoseph E SubotnikThe Journal of Chemical Physics|April 15, 2010
Augmented Ehrenfest dynamics yields a rate for surface hoppingJoseph E SubotnikScience (New York, N.Y.)|October 12, 2023
Chiral molecules to transmit electron spinJoseph E SubotnikThe Journal of Chemical Physics|August 25, 2011
Communication: configuration interaction singles has a large systematic bias against charge-transfer statesJoseph E SubotnikJournal of Chemical Theory and Computation|October 7, 2024
An Efficient Algorithm for Constrained CASSCF(1,2) and CASSCF(3,2) Simulations as Relevant to Electron and Hole Transfer ProblemsTian Qiu, Joseph E SubotnikThe Journal of Chemical Physics|June 2, 2014
Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherenceWenjun Ouyang, Joseph E SubotnikThe Journal of Chemical Physics|January 17, 2016
A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limitWenjie Dou, Joseph E SubotnikPageof 22