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Barry Dunietz
Barry Dunietz
Verified email at kent.edu
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Cited by
Cited by
Year
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
27692006
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
25392015
Correlated ab initio electronic structure calculations for large molecules
RA Friesner, RB Murphy, MD Beachy, MN Ringnalda, WT Pollard, ...
The Journal of Physical Chemistry A 103 (13), 1913-1928, 1999
3361999
Large scale ab initio quantum chemical calculation of the intermediates in the soluble methane monooxygenase catalytic cycle
BD Dunietz, MD Beachy, Y Cao, DA Whittington, SJ Lippard, RA Friesner
Journal of the American Chemical Society 122 (12), 2828-2839, 2000
2062000
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
1672021
Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions
A Tan, J Balachandran, S Sadat, V Gavini, BD Dunietz, SY Jang, P Reddy
Journal of the American Chemical Society 133 (23), 8838-8841, 2011
1592011
Discovery and characterization of an acridine radical photoreductant
IA MacKenzie, L Wang, NPR Onuska, OF Williams, K Begam, AM Moran, ...
Nature 580 (7801), 76-80, 2020
1472020
Activation of the C− H Bond of Methane by Intermediate Q of Methane Monooxygenase: A Theoretical Study
BF Gherman, BD Dunietz, DA Whittington, SJ Lippard, RA Friesner
Journal of the American Chemical Society 123 (16), 3836-3837, 2001
1252001
Large-scale ab initio quantum chemical calculations on biological systems
RA Friesner, BD Dunietz
Accounts of Chemical Research 34 (5), 351-358, 2001
1122001
Orbital gap predictions for rational design of organic photovoltaic materials
H Phillips, Z Zheng, E Geva, BD Dunietz
Organic Electronics 15 (7), 1509-1520, 2014
1042014
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin
A Dreuw, BD Dunietz, M Head-Gordon
Journal of the American Chemical Society 124 (41), 12070-12071, 2002
1042002
Initial steps of the photodissociation of the CO ligated heme group
BD Dunietz, A Dreuw, M Head-Gordon
The Journal of Physical Chemistry B 107 (23), 5623-5629, 2003
952003
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
902006
Advances in methods and algorithms in a modern quantum chemistry program package
JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
882006
Synthetic, mechanistic, and computational investigations of nitrile-alkyne cross-metathesis
AM Geyer, ES Wiedner, JB Gary, RL Gdula, NC Kuhlmann, MJA Johnson, ...
Journal of the American Chemical Society 130 (28), 8984-8999, 2008
872008
Calculation from first principles of intramolecular golden-rule rate constants for photo-induced electron transfer in molecular donor–acceptor systems
MH Lee, BD Dunietz, E Geva
The Journal of Physical Chemistry C 117 (44), 23391-23401, 2013
762013
Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes
S Zheng, H Phillips, E Geva, BD Dunietz
Journal of the American Chemical Society 134 (16), 6944-6947, 2012
762012
Solvated charge transfer states of functionalized anthracene and tetracyanoethylene dimers: a computational study based on a range separated hybrid functional and charge …
S Zheng, E Geva, BD Dunietz
Journal of Chemical Theory and Computation 9 (2), 1125-1131, 2013
732013
Donor-to-donor vs donor-to-acceptor interfacial charge transfer states in the phthalocyanine–fullerene organic photovoltaic system
MH Lee, BD Dunietz, E Geva
The Journal of Physical Chemistry Letters 5 (21), 3810-3816, 2014
712014
End-group-induced charge transfer in molecular junctions: effect on electronic-structure and thermopower
J Balachandran, P Reddy, BD Dunietz, V Gavini
The Journal of Physical Chemistry Letters 3 (15), 1962-1967, 2012
622012
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