Barry D. Dunietz

Kent State University — United States

Engineering · Physical Sciences

37h-index11.5kcitations152works4.42yr avg
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Research Topics

Molecular Junctions and Nanostructures(64), Spectroscopy and Quantum Chemical Studies(39), Photochemistry and Electron Transfer Studies(37), Organic Electronics and Photovoltaics(27), Advanced Chemical Physics Studies(23)

Publications150 total

Energy Decomposition Analysis of Excited States Based on Time-Dependent Density Functional Theory Calculations Employing a Dielectric-Screened Range-Separated Hybrid Functional
Journal of Chemical Theory and Computation·2025· 1 cited
Dielectric Anisotropy Mitigated by Hydrogen Bonding Governs the Driving Force of Charge Transport within Quinone Pairs in Photosynthetic Reaction Centers
The Journal of Physical Chemistry A·2025
Accurate prediction of the energies of the lowest excited states, S <sub>1</sub> , T <sub>1</sub> , and T <sub>2</sub> , of chromophores for improving solar cell applications
Physical Chemistry Chemical Physics·2025· 1 citedOpen Access
Accurate Singlet–Triplet Excited States Energy Gap Can Be Mastered by Time-Dependent Density Functional Theory Calculations Based on a Dielectric-Screened Range-Separated Hybrid Functional
The Journal of Physical Chemistry C·2024· 10 cited
Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene–TCNQ Donor–Acceptor Interface
Journal of Chemical Theory and Computation·2024· 6 cited
Discovery and characterization of an acridine radical photoreductant
UNC Libraries·2024· 5 citedOpen Access
Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional
The Journal of Physical Chemistry B·2024· 8 cited
A Computational Study of the Electronic Energy and Charge Transfer Rates and Pathways in the Tetraphenyldibenzoperiflanthene/Fullerene Interfacial Dyad
The Journal of Physical Chemistry Letters·2023· 4 cited
Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies
The Journal of Chemical Physics·2023· 11 citedOpen Access
Visible light-activatable platinum(<scp>iv</scp>) prodrugs harnessing CD36 for ovarian cancer therapy
Dalton Transactions·2023· 6 citedOpen Access
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads
Physical Chemistry Chemical Physics·2023· 6 citedOpen Access
CCDC 2126128: Experimental Crystal Structure Determination
The Cambridge Structural Database·2022Open Access
Effects of Solvent Dielectric on Thermally Activated Delayed Fluorescence: A Predictive Computational Polarization Consistent Approach
The Journal of Physical Chemistry A·2022· 4 cited
Luminescent 1<i>H</i>-1,3-benzazaphospholes
RSC Advances·2022· 8 citedOpen Access
Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)
2022Open Access
Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework
Journal of Chemical Theory and Computation·2022· 3 cited
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
The Journal of Physical Chemistry Letters·2022· 11 cited
Supplementary Information: On the 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
2022Open Access
Supplementary Information: On the 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
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C<sub>70</sub> Organic Photovoltaic System
The Journal of Physical Chemistry Letters·2022· 11 citedOpen Access
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Frequent Co-authors

Eitan Geva(23), Alexander Schubert(9), Srijana Bhandari(7), Myeong H. Lee(6), Andreas Dreuw(4), Martin Head‐Gordon(4), Richard A. Friesner(4), Heidi Phillips(4), Margaret S. Cheung(4), Janakiraman Balachandran(3), Vikram Gavini(3), Pramod Reddy(3), Shaohui Zheng(3), Sunandan Sarkar(3), Jennifer P. Ogilvie(3), Arun K. Manna(3), Ellen Mulvihill(3), Xiang Sun(3), Xing Gao(3), Buddhadev Maiti(3)