Leif D Jacobson

发表

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.

Edward D Harder, James M. Stevenson, Robert Abel, 2021, Journal of chemical theory and computation.

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.

John M Herbert, J. Herbert, Leif D Jacobson, 2010, The Journal of chemical physics.

Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters

J. Herbert, Leif D Jacobson, K. Lao, 2013 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron.

J. Herbert, Leif D Jacobson, 2010, Journal of the American Chemical Society.

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

R. Friesner, M. Halls, D. Philipp, 2017, Journal of chemical theory and computation.

Comment on “Does the Hydrated Electron Occupy a Cavity?”

J. Herbert, Leif D Jacobson, 2011, Science.

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.

R. Friesner, M. Halls, James M. Stevenson, 2022, The journal of physical chemistry. B.

Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions.

J. Herbert, Leif D Jacobson, 2011, Journal of the American Chemical Society.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron

J. Herbert, Leif D Jacobson, 2011 .

The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations.

J. Herbert, Leif D Jacobson, C. F. Williams, 2009, The Journal of chemical physics.

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

J. Herbert, Leif D Jacobson, 2011, The Journal of chemical physics.

Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.

J. Herbert, Leif D Jacobson, 2011, The journal of physical chemistry. A.

Approximating Many-Body Induction to Efficiently Describe Molecular Liquids and Clusters With Improved Accuracy

Leif D Jacobson, 2011 .

Pattern-free generation and quantum mechanical scoring of ring-chain tautomers

Daniel S. Levine, Haoyu S. Yu, Leif D Jacobson, 2020, Journal of Computer-Aided Molecular Design.

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.

J. Herbert, Leif D Jacobson, 2011, Journal of chemical theory and computation.

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

J. Herbert, M. A. Rohrdanz, Leif D Jacobson, 2012, Physical chemistry chemical physics : PCCP.

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics

Robert Abel, Lingle Wang, Takayuki Kimura, 2019, J. Chem. Inf. Model..

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space pdf

Robert Abel, Yutong Zhao, James M. Stevenson, 2019, ArXiv.

Supporting information for “ Polarization-bound quasi-continuum states are responsible for the ‘ blue tail ’ in the optical absorption spectrum of the aqueous electron ”

J. Herbert, Leif D Jacobson, 2010 .