| 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 | 656 | 2021 |
| Observation of femtosecond molecular dynamics via pump–probe gas phase x-ray scattering JM Budarz, MP Minitti, DV Cofer-Shabica, B Stankus, A Kirrander, ... Journal of Physics B: Atomic, Molecular and Optical Physics 49 (3), 034001, 2016 | 67 | 2016 |
| Toward structural femtosecond chemical dynamics: imaging chemistry in space and time MP Minitti, JM Budarz, A Kirrander, J Robinson, TJ Lane, D Ratner, ... Faraday Discussions 171, 81-91, 2014 | 63 | 2014 |
| What is special about how roaming chemical reactions traverse their potential surfaces? Differences in geodesic paths between roaming and non-roaming events DV Cofer-Shabica, RM Stratt The Journal of Chemical Physics 146 (21), 2017 | 14 | 2017 |
| INAQS, a generic interface for nonadiabatic QM/MM dynamics: design, implementation, and validation for GROMACS/Q-CHEM simulations DV Cofer-Shabica, MFSJ Menger, Q Ou, Y Shao, JE Subotnik, S Faraji Journal of Chemical Theory and Computation 18 (8), 4601-4614, 2022 | 12 | 2022 |
| Methods to calculate electronic excited-state dynamics for molecules on large metal clusters with many states: Ensuring fast overlap calculations and a robust choice of phase HT Chen, J Chen, DV Cofer-Shabica, Z Zhou, V Athavale, G Medders, ... Journal of Chemical Theory and Computation 18 (6), 3296-3307, 2022 | 7 | 2022 |
| Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare-Event Nonadiabatic Transitions in the Condensed Phase AJ Coffman, Z Jin, J Chen, JE Subotnik, DV Cofer-Shabica Journal of Chemical Theory and Computation 19 (20), 7136-7150, 2023 | 2 | 2023 |
| M-Chem: a modular software package for molecular simulation that spans scientific domains J Witek, JP Heindel, X Guan, I Leven, H Hao, P Naullage, A LaCour, ... Molecular physics 121 (9-10), e2129500, 2023 | 1 | 2023 |
| Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase MFSJ Menger, Q Ou, Y Shao, S Faraji, JE Subotnik, DV Cofer-Shabica The Journal of Physical Chemistry A 127 (40), 8427-8436, 2023 | | 2023 |
| To guess or not to guess excited state amplitudes during optimization and dynamics DV Cofer-Shabica, V Athavale, JE Subotnik The Journal of Chemical Physics 159 (12), 2023 | | 2023 |
| Potential landscape perspectives on roaming: Insights on formaldehyde from geodesic paths DV Cofer-Shabica Brown University Providence, Rhode Island, 2018 | | 2018 |
