Publications by authors named "Leif Jacobson"

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A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study.
Dong Zhou, Imanuel Bier, Biswajit Santra, Leif D Jacobson, Chuanjie Wu

Nat Commun· March 2025

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Quantum chemical package Jaguar: A survey of recent developments and unique features.
Yixiang Cao, Ty Balduf, Michael D Beachy, M Chandler Bennett, Art D Bochevarov, Leif D Jacobson

J Chem Phys· August 2024

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Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase.
Daniel S Levine, Leif D Jacobson, Art D Bochevarov

J Chem Theory Comput· December 2023

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Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations.
Sibali Debnath, Verena A Neufeld, Leif D Jacobson, Benjamin Rudshteyn, John L Weber

J Phys Chem A· November 2023

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Development of scalable and generalizable machine learned force field for polymers.
Shaswat Mohanty, James Stevenson, Andrea R Browning, Leif Jacobson, Karl Leswing

Sci Rep· October 2023

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High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.
Steven Dajnowicz, Garvit Agarwal, James M Stevenson, Leif D Jacobson, Farhad Ramezanghorbani

J Phys Chem B· August 2022

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Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.
Leif D Jacobson, James M Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing

J Chem Theory Comput· April 2022

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Leif D Jacobson

J Chem Phys· August 2021

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Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.
Daniel S Levine, Mark A Watson, Leif D Jacobson, Claire E Dickerson, Haoyu S Yu

J Comput Aided Mol Des· April 2021

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Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.
Haoyu S Yu, Cen Gao, Dmitry Lupyan, Yujie Wu, Takayuki Kimura, Leif Jacobson

J Chem Inf Model· September 2019

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Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.
Leif D Jacobson, Art D Bochevarov, Mark A Watson, Thomas F Hughes, David Rinaldo

J Chem Theory Comput· November 2017

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Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.
John M Herbert, Leif D Jacobson, Ka Un Lao, Mary A Rohrdanz

Phys Chem Chem Phys· June 2012

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Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions.
Leif D Jacobson, John M Herbert

J Am Chem Soc· December 2011

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Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.
John M Herbert, Leif D Jacobson

J Phys Chem A· December 2011

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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.
Leif D Jacobson, John M Herbert

J Chem Theory Comput· July 2011

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An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion.
Leif D Jacobson, John M Herbert

J Chem Phys· March 2011

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Comment on "Does the hydrated electron occupy a cavity?".
Leif D Jacobson, John M Herbert

Science· March 2011

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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.
Leif D Jacobson, John M Herbert

J Chem Phys· October 2010

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Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron.
Leif D Jacobson, John M Herbert

J Am Chem Soc· July 2010

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The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations.
Leif D Jacobson, Christopher F Williams, John M Herbert

J Chem Phys· March 2009

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