| 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 | 3240 | 2015 |
| 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 | 3027 | 2006 |
| 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 | 903 | 2021 |
| 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 | 403 | 2020 |
| 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 | 350 | 1999 |
| 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 | 215 | 2000 |
| 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 | 201 | 2011 |
| 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 | 138 | 2001 |
| 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 | 123 | 2014 |
| Large-scale ab initio quantum chemical calculations on biological systems RA Friesner, BD Dunietz Accounts of Chemical Research 34 (5), 351-358, 2001 | 119 | 2001 |
| 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 | 105 | 2002 |
| 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 | 104 | 2018 |
| 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 | 100 | 2003 |
| 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 | 97 | 2008 |
| 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 | 92 | 2013 |
| Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 90 | 2006 |
| 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 | 85 | 2014 |
| 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 | 81 | 2013 |
| 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 | 80 | 2012 |
| 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 | 76 | 2012 |
