Search Results - "Jacobson, Leif D" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

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

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

by Jacobson, Leif D, Bochevarov, Art D, Watson, Mark A, Hughes, Thomas F, Rinaldo, David, Ehrlich, Stephan, Steinbrecher, Thomas B, Vaitheeswaran, S, Philipp, Dean M, Halls, Mathew D, Friesner, Richard A
Published in Journal of chemical theory and computation (14.11.2017)

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Journal Article

Theoretical Characterization of Four Distinct Isomer Types in Hydrated-Electron Clusters, and Proposed Assignments for Photoelectron Spectra of Water Cluster Anions

Theoretical Characterization of Four Distinct Isomer Types in Hydrated-Electron Clusters, and Proposed Assignments for Photoelectron Spectra of Water Cluster Anions

by Jacobson, Leif D, Herbert, John M
Published in Journal of the American Chemical Society (14.12.2011)

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Journal Article

Comment on "Does the hydrated electron occupy a cavity?"

Comment on "Does the hydrated electron occupy a cavity?"

by Turi, László, Madarász, Adám
Published in Science (American Association for the Advancement of Science) (18.03.2011)

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Journal Article

Polarization-Bound Quasi-Continuum States Are Responsible for the “Blue Tail” in the Optical Absorption Spectrum of the Aqueous Electron

Polarization-Bound Quasi-Continuum States Are Responsible for the “Blue Tail” in the Optical Absorption Spectrum of the Aqueous Electron

by Jacobson, Leif D, Herbert, John M
Published in Journal of the American Chemical Society (28.07.2010)

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Journal Article

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

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

by Herbert, John M, Jacobson, Leif D, Un Lao, Ka, Rohrdanz, Mary A
Published in Physical chemistry chemical physics : PCCP (07.06.2012)

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Journal Article

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

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

by Jacobson, Leif D, Stevenson, James M, Ramezanghorbani, Farhad, Ghoreishi, Delaram, Leswing, Karl, Harder, Edward D, Abel, Robert
Published in Journal of chemical theory and computation (12.04.2022)

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Journal Article

Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase

Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase

by Levine, Daniel S., Jacobson, Leif D., Bochevarov, Art D.
Published in Journal of chemical theory and computation (26.12.2023)

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Journal Article

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations

by Dajnowicz, Steven, Agarwal, Garvit, Stevenson, James M., Jacobson, Leif D., Ramezanghorbani, Farhad, Leswing, Karl, Friesner, Richard A., Halls, Mathew D., Abel, Robert
Published in The journal of physical chemistry. B (25.08.2022)

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Journal Article

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

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

by Jacobson, Leif D, Herbert, John M
Published in The Journal of chemical physics (07.03.2011)

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Journal Article

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

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

by Jacobson, Leif D, Herbert, John M
Published in The Journal of chemical physics (21.10.2010)

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Journal Article

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations

by Debnath, Sibali, Neufeld, Verena A, Jacobson, Leif D, Rudshteyn, Benjamin, Weber, John L, Berkelbach, Timothy C, Friesner, Richard A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2023)

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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

Structure of the Aqueous Electron: Assessment of One-Electron Pseudopotential Models in Comparison to Experimental Data and Time-Dependent Density Functional Theory

by Herbert, John M, Jacobson, Leif D
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.12.2011)

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Journal Article

Quantum chemical package Jaguar: A survey of recent developments and unique features

Quantum chemical package Jaguar: A survey of recent developments and unique features

by Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.
Published in The Journal of chemical physics (07.08.2024)

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Journal Article

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

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

by Levine, Daniel S., Watson, Mark A., Jacobson, Leif D., Dickerson, Claire E., Yu, Haoyu S., Bochevarov, Art D.
Published in Journal of computer-aided molecular design (01.04.2021)

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Journal Article

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

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

by Jacobson, Leif D, Williams, Christopher F, Herbert, John M
Published in The Journal of chemical physics (28.03.2009)

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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

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

by Jacobson, Leif D, Herbert, John M
Published in Journal of chemical theory and computation (12.07.2011)

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Journal Article

Comment on "Does the hydrated electron occupy a cavity?"

Comment on "Does the hydrated electron occupy a cavity?"

by Jacobson, Leif D, Herbert, John M
Published in Science (American Association for the Advancement of Science) (18.03.2011)

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Journal Article

GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

by Bochevarov, Art D, Jacobson, Leif D
Year of Publication 08.04.2021

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Patent

GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

by JACOBSON, Leif D, BOCHEVAROV, Art D
Year of Publication 29.04.2020

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Patent

GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

by JACOBSON, Leif D, BOCHEVAROV, Art D
Year of Publication 09.10.2019

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Patent