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The Journal of Chemical Physics|December 19, 2025
Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n - 1,n) simulationsTian Qiu, Joseph E SubotnikThe Journal of Chemical Physics|December 19, 2025
Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctionsTian Qiu, Joseph E SubotnikThe Journal of Chemical Physics|November 28, 2012
Optimal diabatic states based on solvation parametersEthan Alguire, Joseph E SubotnikJournal of Chemical Theory and Computation|November 30, 2017
Comparison between the Bethe-Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Energy for Finite 1D Hubbard ChainsQi Ou, Joseph E SubotnikThe Journal of Chemical Physics|July 9, 2021
Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic statesYanze Wu, Joseph E SubotnikThe Journal of Chemical Physics|December 20, 2012
How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherenceBrian R Landry, Joseph E SubotnikThe Journal of Chemical Physics|November 14, 2020
Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation-En route to nonadiabatic dynamicsHung-Hsuan Teh, Joseph E SubotnikThe Journal of Chemical Physics|July 10, 2014
How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: a simple generalization of ground-state Kubo theoryAndrew S Petit, Joseph E SubotnikThe Journal of Chemical Physics|March 16, 2015
Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical)Brian R Landry, Joseph E SubotnikPhysical Chemistry Chemical Physics : PCCP|April 4, 2018
When is electronic friction reliable for dynamics at a molecule-metal interface?Alec J Coffman, Joseph E SubotnikPageof 22