Barry D. Dunietz - Dissemin

All papers authored by Barry D. Dunietz

This paper is made freely available by the publisher.

2022 Chandrima Chakravarty, Huseyin Aksu

, Jessica A. Martinez B., Pablo Ramos, Michele Pavanello

, Barry D. Dunietz

Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent

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2021 Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng

, Joonho Lee, Yuezhi Mao

, Narbe Mardirossian, Pavel Pokhilko, Alec F. White

, Marc P. Coons

, Adrian L. Dempwolff

, Zhengting Gan, Diptarka Hait

, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman and 205 other authors

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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This paper was not found in any repository, but could be made available legally by the author.

Chandrima Chakravarty, Huseyin Aksu

, Buddhadev Maiti, Barry D. Dunietz

Electronic Spectra of C₆₀ Films Using Screened Range Separated Hybrid Functionals

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Jacob Tinnin

, Huseyin Aksu

, Zhengqing Tong

, Pengzhi Zhang

, Eitan Geva

, Barry D. Dunietz

, Xiang Sun

, Margaret S. Cheung

CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials

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2020 Huseyin Aksu

, Buddhadev Maiti, Marcin Ptaszek

, Barry D. Dunietz

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

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Jaebeom Han

, Pengzhi Zhang, Huseyin Aksu

, Buddhadev Maiti, Xiang Sun

, Eitan Geva

, Barry D. Dunietz

, Margaret S. Cheung

On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates

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Huseyin Aksu

, Suranjan K. Paul, John M. Herbert

, Barry D. Dunietz

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model

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Jacob Tinnin

, Srijana Bhandari

, Pengzhi Zhang

, Huseyin Aksu

, Buddhadev Maiti, Eitan Geva, Barry D. Dunietz

, Xiang Sun

, Margaret S. Cheung

Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C60 Organic Photovoltaic System

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Huseyin Aksu

, Alexander Schubert

, Srijana Bhandari, Atsushi Yamada

, Eitan Geva

, Barry D. Dunietz

On the Role of the Special Pair in Photosystems as a Charge Transfer Rectifier

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2019 Huseyin Aksu

, Alexander Schubert

, Eitan Geva

, Barry D. Dunietz

Explaining Spectral Asymmetries and Excitonic Characters of the Core Pigment Pairs in the Bacterial Reaction Center Using a Screened Range-Separated Hybrid Functional

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

2017 Qi Zhou

, Atsushi Yamada

, Qingguo Feng, Austin Hoskins, Barry D. Dunietz

, Kim M. Lewis

Modification of Molecular Conductance by in Situ Deprotection of Thiol-Based Porphyrin

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Atsushi Yamada

, Qingguo Feng, Qi Zhou

, Austin Hoskins, Kim M. Lewis

, Barry D. Dunietz

Conductance of Junctions with Acetyl-Functionalized Thiols: A First-Principles-Based Analysis

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All papers authored by Barry D. Dunietz