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Physical Chemistry Chemical Physics : PCCP|April 4, 2018
When is electronic friction reliable for dynamics at a molecule-metal interface?Alec J Coffman, Joseph E SubotnikThe Journal of Chemical Physics|May 4, 2021
A grid-free approach for simulating sweep and cyclic voltammetryAlec J Coffman, Jianfeng Lu, Joseph E SubotnikThe Journal of Chemical Physics|June 24, 2020
Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effectsAlec J Coffman, Wenjie Dou, Sharon Hammes-Schiffer, 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 SubotnikPageof 17