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Journal of Chemical Theory and Computation|March 5, 2025
Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural OrbitalsYu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan, et al.Journal of Chemical Theory and Computation|November 8, 2022
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random SparsificationSamuel M Greene, Robert J Webber, James E T Smith, et al.The Journal of Chemical Physics|March 17, 2018
A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transportWenjie Dou, Christian Schinabeck, Michael Thoss, et al.Journal of the American Chemical Society|July 9, 2014
Length-dependent conductance of oligothiophenesBrian Capozzi, Emma J Dell, Timothy C Berkelbach, et al.The Journal of Physical Chemistry Letters|August 19, 2015
Charge Transport in Pentacene-Graphene NanojunctionsIvan A Pshenichnyuk, Pedro B Coto, Susanne Leitherer, et al.The Journal of Chemical Physics|July 10, 2023
Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modesYaling Ke, Jan Dvořák, Martin Čížek, et al.Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|March 5, 2009
Modeling energy dependence of the inner-shell x-ray emission produced by femtosecond-pulse laser irradiation of xenon clustersTimothy C Berkelbach, James Colgan, Joseph Abdallah, et al.The Journal of Chemical Physics|July 22, 2022
Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approachYaling Ke, Christoph Kaspar, André Erpenbeck, et al.Journal of Chemical Theory and Computation|November 18, 2015
Low-lying electronic excited states of pentacene oligomers: a comparative electronic structure study in the context of singlet fissionPedro B Coto, Sahar Sharifzadeh, Jeffrey B Neaton, et al.Nano Letters|June 21, 2018
High-Voltage-Assisted Mechanical Stabilization of Single-Molecule JunctionsDavid Gelbwaser-Klimovsky, Alán Aspuru-Guzik, Michael Thoss, et al.Pageof 15