| 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 | 3017 | 2015 |
| 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 | 636 | 2021 |
| Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance S Fatehi, E Alguire, Y Shao, JE Subotnik The Journal of chemical physics 135 (23), 234105, 2011 | 97 | 2011 |
| The requisite electronic structure theory to describe photoexcited nonadiabatic dynamics: Nonadiabatic derivative couplings and diabatic electronic couplings JE Subotnik, EC Alguire, Q Ou, BR Landry, S Fatehi Accounts of chemical research 48 (5), 1340-1350, 2015 | 81 | 2015 |
| Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation Q Ou, S Fatehi, E Alguire, Y Shao, JE Subotnik The Journal of chemical physics 141 (2), 024114, 2014 | 58 | 2014 |
| Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost X Liu, S Fatehi, Y Shao, BS Veldkamp, JE Subotnik The Journal of chemical physics 136 (16), 161101, 2012 | 37 | 2012 |
| Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles S Fatehi, E Alguire, JE Subotnik The Journal of chemical physics 139 (12), 124112, 2013 | 35 | 2013 |
| Derivative couplings with built-in electron-translation factors: Application to benzene S Fatehi, JE Subotnik The Journal of Physical Chemistry Letters 3 (15), 2039-2043, 2012 | 33 | 2012 |
| Importance of electronic relaxation for inter-Coulombic decay in aqueous systems CP Schwartz, S Fatehi, RJ Saykally, D Prendergast Physical review letters 105 (19), 198102, 2010 | 23 | 2010 |
| Multiple-Time Step Ab Initio Molecular Dynamics Based on Two-Electron Integral Screening S Fatehi, RP Steele Journal of chemical theory and computation 11 (3), 884-898, 2015 | 20 | 2015 |
| Nuclear quantum effects in the structure and lineshapes of the near-edge x-ray absorption fine structure spectrum S Fatehi, CP Schwartz, RJ Saykally, D Prendergast The Journal of chemical physics 132 (9), 094302, 2010 | 16 | 2010 |
| TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings N Bellonzi, E Alguire, S Fatehi, Y Shao, JE Subotnik The Journal of Chemical Physics 152 (4), 044112, 2020 | 11 | 2020 |
| Analysis of localized diabatic states beyond the Condon approximation for excitation energy transfer processes EC Alguire, S Fatehi, Y Shao, JE Subotnik The Journal of Physical Chemistry A 118 (51), 11891-11900, 2014 | 8 | 2014 |
| Saturable absorption of free-electron laser radiation by graphite near the carbon K-edge L Hoffmann, S Jamnuch, CP Schwartz, T Helk, SL Raj, H Mizuno, ... The journal of physical chemistry letters 13 (39), 8963-8970, 2022 | 6 | 2022 |
| Publisher's Note:“Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation”[J. Chem. Phys. 141, 024114 (2014)] Q Ou, S Fatehi, E Alguire, Y Shao, JE Subotnik The Journal of chemical physics 141 (6), 069903, 2014 | 2 | 2014 |
| Back in person, back to the races S Fatehi, AB Heim, CFA da Silva, M Lewinska, A Uzonyi, BJ Cardinal, ... Science 375 (6576), 20-21, 2022 | | 2022 |
| NextGen advises “Trying to Manage” D Steinhauff, JH Ellwanger, M Lewinska, E Sanganyado, Y Ji, ... Science 366 (6461), 28-30, 2019 | | 2019 |
| Pithy burnout prevention J Sills Science 365 (6448), 22-23, 2019 | | 2019 |
| Multiple-timestep integration methods for ab initio molecular dynamics S Fatehi, RP Steele ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| Exploring the interface of electronic structure theory and chemical dynamics S Fatehi, RP Steele ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
Joseph SubotnikProfessor of Chemistry, University of PennsylvaniaVerified email at sas.upenn.edu
