| 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 | 3021 | 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), 2021 | 642 | 2021 |
| Automated transition state search and its application to diverse types of organic reactions LD Jacobson, AD Bochevarov, MA Watson, TF Hughes, D Rinaldo, ... Journal of chemical theory and computation 13 (11), 5780-5797, 2017 | 144 | 2017 |
| A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical … LD Jacobson, JM Herbert The Journal of chemical physics 133 (15), 2010 | 110 | 2010 |
| An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion LD Jacobson, JM Herbert The Journal of chemical physics 134 (9), 2011 | 100 | 2011 |
| Structure of the aqueous electron: Assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory JM Herbert, LD Jacobson The Journal of Physical Chemistry A 115 (50), 14470-14483, 2011 | 82 | 2011 |
| Rapid computation of intermolecular interactions in molecular and ionic clusters: Self-consistent polarization plus symmetry-adapted perturbation theory JM Herbert, LD Jacobson, KU Lao, MA Rohrdanz Physical Chemistry Chemical Physics 14 (21), 7679-7699, 2012 | 71 | 2012 |
| Polarization-bound quasi-continuum states are responsible for the “blue tail” in the optical absorption spectrum of the aqueous electron LD Jacobson, JM Herbert Journal of the American Chemical Society 132 (29), 10000-10002, 2010 | 64 | 2010 |
| Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions LD Jacobson, JM Herbert Journal of the American Chemical Society 133 (49), 19889-19899, 2011 | 63 | 2011 |
| Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron JM Herbert, LD Jacobson International Reviews in Physical Chemistry 30 (1), 1-48, 2011 | 63 | 2011 |
| The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron simulations LD Jacobson, CF Williams, JM Herbert The Journal of chemical physics 130 (12), 2009 | 63 | 2009 |
| Efficient monomer-based quantum chemistry methods for molecular and ionic clusters LD Jacobson, RM Richard, KU Lao, JM Herbert Annual Reports in Computational Chemistry 9, 25-58, 2013 | 43 | 2013 |
| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Chem. Commun 54, 6883-6886, 2018 | 42 | 2018 |
| Transferable neural network potential energy surfaces for closed-shell organic molecules: Extension to ions LD Jacobson, JM Stevenson, F Ramezanghorbani, D Ghoreishi, ... Journal of Chemical Theory and Computation 18 (4), 2354-2366, 2022 | 33 | 2022 |
| Toward atomistic modeling of irreversible covalent inhibitor binding kinetics HS Yu, C Gao, D Lupyan, Y Wu, T Kimura, C Wu, L Jacobson, E Harder, ... Journal of Chemical Information and Modeling 59 (9), 3955-3967, 2019 | 29 | 2019 |
| High-dimensional neural network potential for liquid electrolyte simulations S Dajnowicz, G Agarwal, JM Stevenson, LD Jacobson, ... The Journal of Physical Chemistry B 126 (33), 6271-6280, 2022 | 28 | 2022 |
| A simple algorithm for determining orthogonal, self-consistent excited-state wave functions for a state-specific Hamiltonian: Application to the optical spectrum of the aqueous … LD Jacobson, JM Herbert Journal of Chemical Theory and Computation 7 (7), 2085-2093, 2011 | 17 | 2011 |
| Schr\" odinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space JM Stevenson, LD Jacobson, Y Zhao, C Wu, J Maple, K Leswing, ... arXiv preprint arXiv:1912.05079, 2019 | 13 | 2019 |
| Leveraging multitask learning to improve the transferability of machine learned force fields L Jacobson, J Stevenson, F Ramezanghorbani, S Dajnowicz, K Leswing | 4 | 2023 |
| Pattern-free generation and quantum mechanical scoring of ring-chain tautomers DS Levine, MA Watson, LD Jacobson, CE Dickerson, HS Yu, ... Journal of Computer-Aided Molecular Design 35, 417-431, 2021 | 3 | 2021 |
