Barry D Dunietz

31PUBLICATIONS
44CO-AUTHORS
Theory and design of materialsTheoretical quantum chemistryChemical thermodynamics and energeticsPhotonics, optoelectronics and optical communicationsElemental semiconductors
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Publications (31)

|Jul 23, 2026
Charge Transport in Solvated Donor-Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory.

|Oct 07, 2025
Energy Decomposition Analysis of Excited States Based on Time-Dependent Density Functional Theory Calculations Employing a Dielectric-Screened Range-Separated Hybrid Functional.

Roshan Khatri, Barry D Dunietz

|Oct 01, 2025
Dielectric Anisotropy Mitigated by Hydrogen Bonding Governs the Driving Force of Charge Transport within Quinone Pairs in Photosynthetic Reaction Centers.

Muhammet Erkan Köse, Roshan Khatri, Barry D Dunietz

|Jul 01, 2025
Accurate prediction of the energies of the lowest excited states, S1, T1, and T2, of chromophores for improving solar cell applications.

Muhammet Erkan Köse, Roshan Khatri, Barry D Dunietz

|Dec 02, 2024
Anisotropic Dielectric Screened Range-Separated Hybrid Density Functional Theory Calculations of Charge Transfer States across an Anthracene-TCNQ Donor-Acceptor Interface.

Chandrima Chakravarty, Maximilian A C Saller, Hüseyin Aksu

|Apr 30, 2024
Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional.

Khadiza Begam, Huseyin Aksu, Barry D Dunietz

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Frequent Collaborators

11 joint publications

Eitan Geva

8 joint publications

Huseyin Aksu

6 joint publications

Alexander Schubert

4 joint publications

Margaret S Cheung