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The Journal of Chemical Physics|November 28, 2012
On the suppression and significance of ghost transmission in electron transport modeling of single molecule junctionsPartha Pratim Pal, Barry D DunietzJournal of the American Chemical Society|February 13, 2010
Contact geometry symmetry dependence of field effect gating in single-molecule transistorsTrilisa M Perrine, Barry D DunietzThe Journal of Chemical Physics|February 10, 2011
Bias effects on the electronic spectrum of a molecular bridgeHeidi Phillips, Alexander Prociuk, Barry D DunietzJournal of Chemical Theory and Computation|November 21, 2015
Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum ModelsShaohui Zheng, Eitan Geva, Barry D DunietzThe Journal of Physical Chemistry. B|April 30, 2024
Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid FunctionalKhadiza Begam, Huseyin Aksu, Barry D DunietzJournal of Chemical Theory and Computation|November 24, 2015
Calculating Off-Site Excitations in Symmetric Donor-Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density FunctionalsHeidi Phillips, Eitan Geva, Barry D DunietzThe Journal of Physical Chemistry. B|May 26, 2006
Hydrogen physisorption on the organic linker in metal organic frameworks: ab initio computational studyMiguel Wong, Corneliu Buda, Barry D DunietzThe Journal of Chemical Physics|December 6, 2006
Benchmarking the performance of density functional theory based Green's function formalism utilizing different self-energy models in calculating electronic transmission through molecular systemsAlexander Prociuk, Ben Van Kuiken, Barry D DunietzJournal of the American Chemical Society|October 10, 2002
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobinAndreas Dreuw, Barry D Dunietz, Martin Head-GordonThe Journal of Physical Chemistry. A|October 1, 2025
Dielectric Anisotropy Mitigated by Hydrogen Bonding Governs the Driving Force of Charge Transport within Quinone Pairs in Photosynthetic Reaction CentersMuhammet Erkan Köse, Roshan Khatri, Barry D DunietzPageof 3,845