| Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences AD Bochevarov, E Harder, TF Hughes, JR Greenwood, DA Braden, ... International Journal of Quantum Chemistry 113 (18), 2110-2142, 2013 | 1848 | 2013 |
| 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 | 157 | 2017 |
| Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups AD Bochevarov, MA Watson, JR Greenwood, DM Philipp Journal of chemical theory and computation 12 (12), 6001-6019, 2016 | 154 | 2016 |
| Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and … E Rossini, AD Bochevarov, EW Knapp ACS omega 3 (2), 1653-1662, 2018 | 141 | 2018 |
| How will quantum computers provide an industrially relevant computational advantage in quantum chemistry? VE Elfving, BW Broer, M Webber, J Gavartin, MD Halls, KP Lorton, ... arXiv preprint arXiv:2009.12472, 2020 | 120 | 2020 |
| The electron and nuclear orbitals model: current challenges and future prospects AD Bochevarov, EF Valeev, C David Sherrill Molecular Physics 102 (1), 111-123, 2004 | 102 | 2004 |
| Insights into the different dioxygen activation pathways of methane and toluene monooxygenase hydroxylases AD Bochevarov, J Li, WJ Song, RA Friesner, SJ Lippard Journal of the American Chemical Society 133 (19), 7384-7397, 2011 | 57 | 2011 |
| Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory HS Yu, MA Watson, AD Bochevarov Journal of Chemical Information and Modeling 58 (2), 271-286, 2018 | 47 | 2018 |
| Quantum chemical prediction for complex organic molecules DM Philipp, MA Watson, HS Yu, TB Steinbrecher, AD Bochevarov International Journal of Quantum Chemistry 118 (12), e25561, 2018 | 33 | 2018 |
| Localized orbital corrections for the barrier heights in density functional theory ML Hall, DA Goldfeld, AD Bochevarov, RA Friesner Journal of chemical theory and computation 5 (11), 2996-3009, 2009 | 25 | 2009 |
| Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform H Tang, K Jensen, E Houang, FM McRobb, S Bhat, M Svensson, ... Journal of Medicinal Chemistry 65 (9), 6775-6802, 2022 | 20 | 2022 |
| Generation of Tautomers Using Micro-pKa’s MA Watson, HS Yu, AD Bochevarov Journal of Chemical Information and Modeling 59 (6), 2672-2689, 2019 | 11 | 2019 |
| Aldehyde carboxylation: a concise DFT mechanistic study and a hypothetical role of CO2 in the origin of life M Juhl, MJ Kim, HY Lee, MH Baik, JW Lee Synlett 30 (09), 987-996, 2019 | 8 | 2019 |
| 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 | 4 | 2021 |
| Accurate quantum chemical calculation of ionization potentials: Validation of the DFT-loc approach via a large data set obtained from experiments and benchmark quantum chemical … G Li, B Rudshteyn, J Shee, JL Weber, D Coskun, AD Bochevarov, ... Journal of Chemical Theory and Computation 16 (4), 2109-2123, 2020 | 4 | 2020 |
| Quantum chemical package Jaguar: A survey of recent developments and unique features Y Cao, T Balduf, MD Beachy, MC Bennett, AD Bochevarov, A Chien, ... The Journal of Chemical Physics 161 (5), 2024 | 3 | 2024 |
| Ab initio electronic structure program Jaguar: New in version 8.0 AD Bochevarov Abstracts of Papers of the American Chemical Society 245, 2013 | 2 | 2013 |
| Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase DS Levine, LD Jacobson, AD Bochevarov Journal of Chemical Theory and Computation 19 (24), 9302-9317, 2023 | 1 | 2023 |
| Automated high throughput in silico reaction screening for design and discovery of enhanced reactivity and tailored chemo-, regio-, and stereo-selectivity T Mustard, T Hughes, A Bochevarov, L Jacobson, H Kwak, T Morisato, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | 1 | 2019 |
| Quantum-Enhanced Neural Exchange-Correlation Functionals IO Sokolov, GJ Both, AD Bochevarov, PA Dub, DS Levine, CT Brown, ... arXiv preprint arXiv:2404.14258, 2024 | | 2024 |
Mathew D. HallsSenior Vice President, Schrödinger Inc.Verified email at mhalls.com