Photoinduced absolute negative current in a symmetric molecular electronic bridge
Alexander Prociuk , Barry D. Dunietz
Physical Review B 82 ( 12) 125449
5
2010
A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation.
Ellen Mulvihill , Alexander Schubert , Xiang Sun , Barry D. Dunietz
Journal of Chemical Physics 150 ( 3) 034101
15
2019
Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C 60 Organic Photovoltaic System
Jacob Tinnin , Srijana Bhandari , Pengzhi Zhang , Huseyin Aksu
Physical review applied 13 ( 5) 054075
3
2020
Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective
Buddhadev Maiti , Alexander Schubert , Sunandan Sarkar , Srijana Bhandari
Chemical Science 8 ( 10) 6947 -6953
22
2017
Calculating Off-Site Excitations in Symmetric Donor-Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals.
Heidi Phillips , Eitan Geva , Barry D. Dunietz
Journal of Chemical Theory and Computation 8 ( 8) 2661 -2668
28
2012
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 Models
Shaohui Zheng , Eitan Geva , Barry D. Dunietz
Journal of Chemical Theory and Computation 9 ( 2) 1125 -1131
55
2013
Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals
Arun K. Manna , Myeong H. Lee , Kayla L. McMahon , Barry D. Dunietz
Journal of Chemical Theory and Computation 11 ( 3) 1110 -1117
27
2015
A comparative study of different methods for calculating electronic transition rates.
Alexei A. Kananenka , Xiang Sun , Alexander Schubert , Barry D. Dunietz
Journal of Chemical Physics 148 ( 10) 102304
23
2018
Vibronic structure of photosynthetic pigments probed by polarized two-dimensional electronic spectroscopy and ab initio calculations
Yin Song , Alexander Schubert , Elizabeth Maret , Ryan K. Burdick
Chemical Science 10 ( 35) 8143 -8153
11
2019
Large Scale ab Initio Quantum Chemical Calculation of the Intermediates in the Soluble Methane Monooxygenase Catalytic Cycle
Barry D. Dunietz , Michael D. Beachy , Yixiang Cao , Douglas A. Whittington
Journal of the American Chemical Society 122 ( 12) 2828 -2839
117
2000
Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study.
Ariela W. Kaspi‐Kaneti , Srijana Bhandari , Alexander Schubert , Songping D. Huang
ChemPhysChem 22 ( 1) 106 -111
2021
Controlling the Emissive Activity in Heterocyclic Systems Bearing C═P Bonds
Sunandan Sarkar , John D. Protasiewicz , Barry D. Dunietz
Journal of Physical Chemistry Letters 9 ( 13) 3567 -3572
3
2018
Orbital gap predictions for rational design of organic photovoltaic materials
Heidi Phillips , Zilong Zheng , Eitan Geva , Barry D. Dunietz
Organic Electronics 15 ( 7) 1509 -1520
109
2014
Single-molecule field-effect transistors : A computational study of the effects of contact geometry and gating-field orientation on conductance-switching properties
Trilisa M. Perrine , Barry D. Dunietz
Physical Review B 75 ( 19) 195319
17
2007
Spin-dependent electronic transport through a porphyrin ring ligating an Fe ( II ) atom: An ab initio study
Yunqing Chen , Alexander Prociuk , Trilisa Perrine , Barry D. Dunietz
Physical Review B 74 ( 24) 245320
35
2006
Fragmentation pathways and mechanisms of aromatic compounds in atmospheric pressure studied by GC–DMS and DMS–MS
Shai Kendler , Gordon R. Lambertus , Barry D. Dunietz , Stephen L. Coy
International Journal of Mass Spectrometry 263 ( 2) 137 -147
26
2007
Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals
Heidi Phillips , Shaohui Zheng , Alexander Hyla , Richard Laine
Journal of Physical Chemistry A 116 ( 4) 1137 -1145
41
2012
Modification of Molecular Conductance by in Situ Deprotection of Thiol-Based Porphyrin
Qi Zhou , Atsushi Yamada , Qingguo Feng , Austin Hoskins
ACS Applied Materials & Interfaces 9 ( 19) 15901 -15906
11
2017
The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System.
Myeong H. Lee , Eitan Geva , Barry D. Dunietz
Journal of Physical Chemistry A 120 ( 19) 2970 -2975
14
2016
Photoinduced Homolytic Bond Cleavage of the Central Si-C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process.
Buddhadev Maiti , Arun K. Manna , Christopher McCleese , Tennyson L. Doane
Journal of Physical Chemistry A 120 ( 39) 7634 -7640
5
2016