Carbonyl mediated conductance through metal bound peptides: a computational study.
Trilisa M Perrine , Barry D Dunietz
Nanotechnology 18 ( 42) 424003
13
2007
Intersystem crossing in tetrapyrrolic macrocycles. A first-principles analysis
Srijana Bhandari , Sunandan Sarkar , Alexander Schubert , Atsushi Yamada
The Journal of Physical Chemistry C 125 ( 24) 13493 -13500
7
2021
Effects of Solvent Dielectric on Thermally Activated Delayed Fluorescence: A Predictive Computational Polarization Consistent Approach
Bikash Mandal , Barry D Dunietz
The Journal of Physical Chemistry A 127 ( 1) 216 -223
2022
Simulating energy transfer dynamics in the Fenna–Matthews–Olson complex via the modified generalized quantum master equation
Ellen Mulvihill , Kristina M Lenn , Xing Gao , Alexander Schubert
The Journal of Chemical Physics 154 ( 20)
26
2021
Electronic spectra of C60 films using screened range separated hybrid functionals
Chandrima Chakravarty , Huseyin Aksu , Buddhadev Maiti , Barry D Dunietz
The Journal of Physical Chemistry A 125 ( 35) 7625 -7632
6
2021
Enhancing fluorescence and lowering the optical gap through CP doping of a π-conjugated molecular backbone: A computational-based design approach
Sunandan Sarkar , Pandiselvi Durairaj , John D Protasiewicz , Barry D Dunietz
Journal of Photochemistry and Photobiology 8 100089 -100089
5
2021
CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials
Jacob Tinnin , Huseyin Aksu , Zhengqing Tong , Pengzhi Zhang
The Journal of Chemical Physics 154 ( 21)
5
2021
Engineering giant excitonic coupling in bioinspired, covalently bridged BODIPY dyads
Sara Ansteatt , Brian Uthe , Bikash Mandal , Rachel S Gelfand
Physical Chemistry Chemical Physics 25 ( 11) 8013 -8027
4
2023
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
Chandrima Chakravarty , Huseyin Aksu , Jessica A Martinez B , Pablo Ramos
The Journal of Physical Chemistry Letters 13 ( 22) 4849 -4855
4
2022
Correlating interfacial charge transfer rates with interfacial molecular structure in the tetraphenyldibenzoperiflanthene/C70 organic photovoltaic system
Jacob Tinnin , Srijana Bhandari , Pengzhi Zhang , Eitan Geva
The Journal of Physical Chemistry Letters 13 ( 3) 763 -769
4
2022
Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks: Ab Initio Computational Study
Miguel Wong , Corneliu Buda , Barry D Dunietz
The Journal of Physical Chemistry B 112 ( 5) 1570 -1570
4
2008
Luminescent 1 H-1, 3-benzazaphospholes
Sloane Evariste , Alexandra M Harrison , Sunandan Sarkar , Arnold L Rheingold
RSC advances 13 ( 1) 594 -601
3
2023
Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies
Roshan Khatri , Barry D Dunietz
The Journal of Chemical Physics 159 ( 7)
2
2023
Visible light-activatable platinum (iv) prodrugs harnessing CD36 for ovarian cancer therapy
Amarasooriya MDS Jayawardhana , Srijana Bhandari , Ariela W Kaspi-Kaneti , Man Kshetri
Dalton Transactions 52 ( 31) 10942 -10950
2
2023
Solvent dependent nuclear magnetic resonance molecular parameters based on a polarization consistent screened range separated hybrid density functional theory framework
Khadiza Begam , Lilian Cohen , Gil Goobes , Barry D Dunietz
Journal of Chemical Theory and Computation 18 ( 9) 5259 -5266
2
2022
Antioxidative Triplet Excitation Energy Transfer in Bacterial Reaction Center Using a Screened Range Separated Hybrid Functional
Khadiza Begam , Huseyin Aksu , Barry D Dunietz
The Journal of Physical Chemistry B
2024
A Computational Study of the Electronic Energy and Charge Transfer Rates and Pathways in the Tetraphenyldibenzoperiflanthene/Fullerene Interfacial Dyad
Alexander Schubert , Srijana Bhandari , Eitan Geva , Barry D Dunietz
The Journal of Physical Chemistry Letters 14 ( 43) 9569 -9583
2023
Enhancing charge mobilities in self-assembled N center dot center dot center dot I halogen bonded organic semiconductors: A design approach based on experimental and computational perspectives
Buddhadev Maiti , Kunlun Wang , Scott D Bunge , Robert J Twieg
ORGANIC ELECTRONICS 79
2020
Photoinduced Charge Transfer Dynamics in the Carotenoid–Porphyrin–C₆₀ Triad via the Linearized Semiclassical Nonequilibrium Fermi’s Golden Rule
Zhubin Hu , Zhengqing Tong , Margaret S Cheung , Barry D Dunietz
2020
First Charge Transfer Measurements in Synthetic Symmetrical Bacteriochlorin Dyads
Christopher McCleese , Buddhadev Maiti , Srijana Bhandari , Zhanqian Yu
FEMTOSECOND TIME-RESOLVED SPECTROSCOPY STUDIES OF INTERFACIAL CHARGE SEPARATION PROCESSES 119 -119
2017