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Barry Dunietz
Barry Dunietz
Bestätigte E-Mail-Adresse bei kent.edu
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Zitiert von
Zitiert von
Jahr
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
30102015
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
29332006
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), 2021
6322021
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
3471999
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
3062020
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
2082000
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
1842011
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
1342001
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
1192014
Large-scale ab initio quantum chemical calculations on biological systems
RA Friesner, BD Dunietz
Accounts of Chemical Research 34 (5), 351-358, 2001
1182001
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
1052002
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
992003
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
932008
Fundamental gaps of condensed-phase organic semiconductors from single-molecule calculations using polarization-consistent optimally tuned screened range-separated hybrid …
S Bhandari, MS Cheung, E Geva, L Kronik, BD Dunietz
Journal of Chemical Theory and Computation 14 (12), 6287-6294, 2018
892018
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
882013
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
832006
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
822006
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
812014
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
792013
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
792012
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