| 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 | 901 | 2021 |
| Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals N Raimbault, V Athavale, M Rossi Physical Review Materials 3 (5), 053605, 2019 | 36 | 2019 |
| Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency V Athavale, X Bian, Z Tao, Y Wu, T Qiu, J Rawlinson, RG Littlejohn, ... The Journal of Chemical Physics 159 (11), 2023 | 15 | 2023 |
| On The Inclusion of One Double Within CIS and TD-DFT V Athavale, HH Teh, J Subotnik The Journal of Chemical Physics 155 (15), 154105, 2021 | 14 | 2021 |
| 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 | 11 | 2022 |
| Analytical gradients and derivative couplings for the TDDFT-1D method V Athavale, HH Teh, Y Shao, J Subotnik The Journal of Chemical Physics 157 (24), 2022 | 4 | 2022 |
| Solution structural features of N-acyl homoserine lactones S Tumminakatti, B Khatri, V Krishnamurti, V Athavale, EN Prabhakaran Tetrahedron Letters 56 (42), 5771-5775, 2015 | 4 | 2015 |
| Electronic Structure Methods for Nonadiabatic Dynamics of Photochemical Systems V Athavale University of Pennsylvania, 2024 | | 2024 |
| 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 |
