| 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 | 642 | 2021 |
| SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals F Pavošević, C Peng, P Pinski, C Riplinger, F Neese, EF Valeev The Journal of chemical physics 146 (17), 2017 | 147 | 2017 |
| SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals F Pavošević, P Pinski, C Riplinger, F Neese, EF Valeev The Journal of Chemical Physics 144 (14), 2016 | 124 | 2016 |
| Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method F Pavošević, T Culpitt, S Hammes-Schiffer Chemical reviews 120 (9), 4222-4253, 2020 | 112 | 2020 |
| Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework F Pavošević, T Culpitt, S Hammes-Schiffer Journal of chemical theory and computation 15 (1), 338-347, 2018 | 72 | 2018 |
| Massively parallel implementation of explicitly correlated coupled-cluster singles and doubles using TiledArray framework C Peng, JA Calvin, F Pavosevic, J Zhang, EF Valeev The Journal of Physical Chemistry A 120 (51), 10231-10244, 2016 | 68 | 2016 |
| Real-time time-dependent nuclear− electronic orbital approach: dynamics beyond the Born–Oppenheimer approximation L Zhao, Z Tao, F Pavošević, A Wildman, S Hammes-Schiffer, X Li The Journal of Physical Chemistry Letters 11 (10), 4052-4058, 2020 | 58 | 2020 |
| Development of nuclear basis sets for multicomponent quantum chemistry methods Q Yu, F Pavošević, S Hammes-Schiffer The Journal of Chemical Physics 152 (24), 2020 | 57 | 2020 |
| Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple F Pavošević, F Neese, EF Valeev The Journal of chemical physics 141 (5), 2014 | 52 | 2014 |
| Cavity-modulated proton transfer reactions F Pavošević, S Hammes-Schiffer, A Rubio, J Flick Journal of the American Chemical Society 144 (11), 4995-5002, 2022 | 41 | 2022 |
| Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost F Pavošević, BJG Rousseau, S Hammes-Schiffer The Journal of Physical Chemistry Letters 11 (4), 1578-1583, 2020 | 40 | 2020 |
| Polaritonic unitary coupled cluster for quantum computations F Pavosevic, J Flick The Journal of Physical Chemistry Letters 12 (37), 9100-9107, 2021 | 39 | 2021 |
| Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride F Pavošević, S Hammes-Schiffer The Journal of Chemical Physics 150 (16), 2019 | 36 | 2019 |
| Excited state intramolecular proton transfer with nuclear-electronic orbital Ehrenfest dynamics L Zhao, A Wildman, F Pavosevic, JC Tully, S Hammes-Schiffer, X Li The journal of physical chemistry letters 12 (14), 3497-3502, 2021 | 34 | 2021 |
| Enhancing the applicability of multicomponent time-dependent density functional theory T Culpitt, Y Yang, F Pavošević, Z Tao, S Hammes-Schiffer The Journal of Chemical Physics 150 (20), 2019 | 33 | 2019 |
| Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure C Peng, CA Lewis, X Wang, MC Clement, K Pierce, V Rishi, F Pavošević, ... The Journal of Chemical Physics 153 (4), 2020 | 29 | 2020 |
| Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies F Pavošević, S Hammes-Schiffer The Journal of Chemical Physics 151 (7), 2019 | 29 | 2019 |
| Molecular vibrational frequencies within the nuclear–electronic orbital framework Y Yang, PE Schneider, T Culpitt, F Pavošević, S Hammes-Schiffer The Journal of Physical Chemistry Letters 10 (6), 1167-1172, 2019 | 28 | 2019 |
| Multicomponent unitary coupled cluster and equation-of-motion for quantum computation F Pavosevic, S Hammes-Schiffer Journal of Chemical Theory and Computation 17 (6), 3252-3258, 2021 | 26 | 2021 |
| Quantum embedding method for the simulation of strongly correlated systems on quantum computers M Rossmannek, F Pavosevic, A Rubio, I Tavernelli The Journal of Physical Chemistry Letters 14 (14), 3491-3497, 2023 | 23 | 2023 |
Sharon Hammes-SchifferPrinceton UniversityVerified email at princeton.edu
