| 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 | 3018 | 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 | 2907 | 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 | 637 | 2021 |
| Understanding the surface hopping view of electronic transitions and decoherence JE Subotnik, A Jain, B Landry, A Petit, W Ouyang, N Bellonzi Annual review of physical chemistry 67, 387-417, 2016 | 377 | 2016 |
| A new approach to decoherence and momentum rescaling in the surface hopping algorithm JE Subotnik, N Shenvi The Journal of chemical physics 134 (2), 2011 | 277 | 2011 |
| Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization JE Subotnik, S Yeganeh, RJ Cave, MA Ratner The Journal of chemical physics 129 (24), 2008 | 251 | 2008 |
| Direct observation of electron–phonon coupling and slow vibrational relaxation in organic–inorganic hybrid perovskites DB Straus, S Hurtado Parra, N Iotov, J Gebhardt, AM Rappe, JE Subotnik, ... Journal of the American Chemical Society 138 (42), 13798-13801, 2016 | 249 | 2016 |
| Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence JE Subotnik, W Ouyang, BR Landry The Journal of chemical physics 139 (21), 2013 | 200 | 2013 |
| Linear scaling density fitting A Sodt, JE Subotnik, M Head-Gordon The Journal of chemical physics 125 (19), 2006 | 168 | 2006 |
| A near linear-scaling smooth local coupled cluster algorithm for electronic structure JE Subotnik, A Sodt, M Head-Gordon The Journal of chemical physics 125 (7), 2006 | 168 | 2006 |
| How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence BR Landry, JE Subotnik The Journal of chemical physics 137 (22), 2012 | 162 | 2012 |
| The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions JE Subotnik, RJ Cave, RP Steele, N Shenvi The Journal of chemical physics 130 (23), 2009 | 155 | 2009 |
| A local correlation model that yields intrinsically smooth potential-energy surfaces JE Subotnik, M Head-Gordon The Journal of chemical physics 123 (6), 2005 | 136 | 2005 |
| Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics N Shenvi, JE Subotnik, W Yang The Journal of chemical physics 134 (14), 2011 | 133 | 2011 |
| Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored BR Landry, JE Subotnik The Journal of chemical physics 135 (19), 2011 | 132 | 2011 |
| An efficient, augmented surface hopping algorithm that includes decoherence for use in large-scale simulations A Jain, E Alguire, JE Subotnik Journal of chemical theory and computation 12 (11), 5256-5268, 2016 | 126 | 2016 |
| On the origin of ground-state vacuum-field catalysis: Equilibrium consideration TE Li, A Nitzan, JE Subotnik The Journal of chemical physics 152 (23), 2020 | 116 | 2020 |
| Ghost transmission: How large basis sets can make electron transport calculations worse C Herrmann, GC Solomon, JE Subotnik, V Mujica, MA Ratner The Journal of chemical physics 132 (2), 2010 | 113 | 2010 |
| Molecular polaritonics: Chemical dynamics under strong light–matter coupling TE Li, B Cui, JE Subotnik, A Nitzan Annual review of physical chemistry 73, 43-71, 2022 | 110 | 2022 |
| Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates JE Subotnik, AD Dutoi, M Head-Gordon The Journal of chemical physics 123 (11), 2005 | 107 | 2005 |
Abraham NitzanProfessor of Chemistry, University of Pennsylvania and Tel Aviv UniversityVerified email at sas.upenn.edu
