LJ
Leif D. Jacobson
physics.chem-phAldehyde Oxidasecond-mat.mtrl-scics.LGDrug designDrug DevelopmentLithiumModels, MolecularMolecular Dynamics SimulationNeural Networks, Computer
On Valency
published · living versionsW_qspcx4nn·v2 · currentpublished
Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential
with Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal, Siva Dasetty +8
2 versions
Preprints & journals
33 papers in the corpus · 2009–2026Evidence for multi-Li+ clustering in lithium-ion battery electrolytes.42875568 · Stevenson, James M, Agarwal, Garvit, Debnath, Sibali et al.2026 · 0 citationsNature. 2026;658(8136):636-642
Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential2609.09293v2 · Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal et al.2026 · 0 citationsarXivon Valency
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field.41851056 · Xie, Xiaowei, Weber, John L, Svensson, Mats et al.2026 · 2 citationsJournal of chemical theory and computation. 2026;22(7):3197-3207
An Accurate Charge-Aware Machine-Learning Interatomic Potential for the Reduction of Li-Ion Battery Electrolytes in Solution.41733998 · Wei, Yujing, Weber, John L, Stevenson, James M et al.2026 · 4 citationsJournal of chemical theory and computation. 2026;22(5):2515-2528
Evidence for significant multi-Li+ clustering in common lithium-ion battery electrolytes10.26434/chemrxiv-2025-ndqzk/v4 · James M. Stevenson, Garvit Agarwal, Sibali Debnath et al.2025 · 1 citationChemRxiv
Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties2505.06462v2 · John L. Weber, Rishabh D. Guha, Garvit Agarwal et al.2025 · 7 citationsarXiv
Insights into Electrolyte Reactivity at the Li Metal Surface from Density Functional Theory10.26434/chemrxiv-2025-fvq6k · Garvit Agarwal, Casey N. Brock, Rishabh D. Guha et al.2025 · 2 citationsChemRxiv
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study.40044686 · Zhou, Dong, Bier, Imanuel, Santra, Biswajit et al.2025 · 29 citationsNature communications. 2025;16(1):2210
Large-scale Atomistic Simulations of Lithium Diffusion in a Graphite Anode with a Machine Learning Force Field10.26434/chemrxiv-2025-m2g7s · Jianli Cheng, James Stevenson, Garvit Agarwal et al.2025 · 2 citationsChemRxiv
Quantum chemical package Jaguar: A survey of recent developments and unique features.39092934 · Cao, Yixiang, Balduf, Ty, Beachy, Michael D et al.2024 · 63 citationsThe Journal of chemical physics. 2024;161(5)
A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies10.26434/chemrxiv-2024-f17zp-v3 · Dong Zhou, Imanuel Bier, Biswajit Santra et al.2024 · 1 citationChemRxiv
Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase.38085599 · Levine, Daniel S, Jacobson, Leif D, Bochevarov, Art D2023 · 4 citationsJournal of chemical theory and computation. 2023;19(24):9302-9317
Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries10.26434/chemrxiv-2023-gwnl8 · James Stevenson, Garvit Agarwal, Leif Jacobson2023 · 2 citationsChemRxiv
Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations.37878768 · Debnath, Sibali, Neufeld, Verena A, Jacobson, Leif D et al.2024 · 16 citationsThe journal of physical chemistry. A. 2023;127(44):9178-9184
Development of scalable and generalizable machine learned force field for polymers.37821501 · Mohanty, Shaswat, Stevenson, James, Browning, Andrea R et al.2024 · 35 citationsScientific reports. 2023;13(1):17251
Leveraging Multitask Learning to Improve the Transferability of Machine Learned Force Fields10.26434/chemrxiv-2023-8n737 · Leif Jacobson, James Stevenson, Farhad Ramezanghorbani et al.2023 · 10 citationsChemRxiv
Accurate quantum chemical reaction energies forlithium-mediated electrolyte decomposition andevaluation of density functional approximations10.26434/chemrxiv-2023-d4mq1-v2 · Sibali Debnath, Verena A. Neufeld, Leif D. Jacobson et al.2023 · 1 citationChemRxiv
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.35972463 · Dajnowicz, Steven, Agarwal, Garvit, Stevenson, James M et al.2022 · 91 citationsThe journal of physical chemistry. B. 2022;126(33):6271-6280
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.35290063 · Jacobson, Leif D, Stevenson, James M, Ramezanghorbani, Farhad et al.2022 · 70 citationsJournal of chemical theory and computation. 2022;18(4):2354-2366
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.34470363 · Epifanovsky, Evgeny, Gilbert, Andrew T B, Feng, Xintian et al.2026 · 1,327 citationsThe Journal of chemical physics. 2021;155(8):084801
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.32830300 · Levine, Daniel S, Watson, Mark A, Jacobson, Leif D et al.2021 · 6 citationsJournal of computer-aided molecular design. 2021;35(4):417-431
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space1912.05079v1 · James M. Stevenson, Leif D. Jacobson, Yutong Zhao et al.2019 · 26 citationsarXiv
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.31425654 · Yu, Haoyu S, Gao, Cen, Lupyan, Dmitry et al.2020 · 39 citationsJournal of chemical information and modeling. 2019;59(9):3955-3967
Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.28957627 · Jacobson, Leif D, Bochevarov, Art D, Watson, Mark A et al.2018 · 174 citationsJournal of chemical theory and computation. 2017;13(11):5780-5797
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.22511183 · Herbert, John M, Jacobson, Leif D, Lao, Ka Un et al.2012 · 70 citationsPhysical chemistry chemical physics : PCCP. 2012;14(21):7679-99
Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.22032635 · Herbert, John M, Jacobson, Leif D2012 · 76 citationsThe journal of physical chemistry. A. 2011;115(50):14470-83
Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions.22026436 · Jacobson, Leif D, Herbert, John M2012 · 67 citationsJournal of the American Chemical Society. 2011;133(49):19889-99
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 Electron.26606480 · Jacobson, Leif D, Herbert, John M2015 · 15 citationsJournal of chemical theory and computation. 2011;7(7):2085-93
Comment on "Does the hydrated electron occupy a cavity?".21415336 · Jacobson, Leif D, Herbert, John M2011 · 84 citationsScience (New York, N.Y.). 2011;331(6023):1387; author reply 1387
An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion.21384961 · Jacobson, Leif D, Herbert, John M2011 · 96 citationsThe Journal of chemical physics. 2011;134(9):094118
A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum.20969402 · Jacobson, Leif D, Herbert, John M2011 · 98 citationsThe Journal of chemical physics. 2010;133(15):154506
Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron.20608656 · Jacobson, Leif D, Herbert, John M2010 · 65 citationsJournal of the American Chemical Society. 2010;132(29):10000-2
The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations.19334816 · Jacobson, Leif D, Williams, Christopher F, Herbert, John M2009 · 51 citationsThe Journal of chemical physics. 2009;130(12):124115
Career total: 47 works. 33 are in this corpus.
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