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The Journal of Chemical Physics|July 16, 2008
Ab initio study of charge transport of hydrogen functionalized palladium wiresZhen Zhao, Barry D DunietzJournal of Chemical Theory and Computation|October 7, 2025
Energy Decomposition Analysis of Excited States Based on Time-Dependent Density Functional Theory Calculations Employing a Dielectric-Screened Range-Separated Hybrid FunctionalRoshan Khatri, Barry D DunietzThe Journal of Physical Chemistry. A|December 23, 2022
Effects of Solvent Dielectric on Thermally Activated Delayed Fluorescence: A Predictive Computational Polarization Consistent ApproachBikash Mandal, Barry D DunietzThe Journal of Chemical Physics|August 18, 2023
Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energiesRoshan Khatri, Barry D DunietzJournal of Chemical Theory and Computation|July 30, 2019
Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum ModelSrijana Bhandari, Barry D DunietzThe Journal of Physical Chemistry. A|September 21, 2007
Theoretical studies of conjugation effects on excited state intramolecular hydrogen-atom transfer reactions in model systemsCarlos R Baiz, Barry D DunietzAccounts of Chemical Research|May 16, 2001
Large-scale ab initio quantum chemical calculations on biological systemsR A Friesner, B D DunietzThe Journal of Chemical Physics|October 3, 2014
Communication: Charge-transfer rate constants in zinc-porphyrin-porphyrin-derived dyads: a Fermi golden rule first-principles-based studyArun K Manna, Barry D DunietzThe Journal of Physical Chemistry. A|November 30, 2007
Conductance of a cobalt(II) terpyridine complex based molecular transistor: a computational analysisTrilisa M Perrine, Barry D DunietzNanotechnology|July 7, 2011
Carbonyl mediated conductance through metal bound peptides: a computational studyTrilisa M Perrine, Barry D DunietzPageof 3,845