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Publications by Donald G. Truhlar

Orbital-Dependent Density Functionals for Chemical Catalysis

2011

English

Quantum Chemical Analysis Ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution [J. Am. Chem. Soc.1998,120, 11778−11783].

Journal of the American Chemical Society

English

Electrostatically Embedded Many-Body Expansion for Large Systems, With Applications to Water Clusters

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2006

English

Charge Model 4 and Intramolecular Charge Polarization

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2007

English

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion With 1,2-Dichloroethane

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2009

English

Potential of Mean Force Calculation for the Proton and Hydride Transfer Reactions Catalyzed by Medium-Chain Acyl-CoA Dehydrogenase: Effect of Mutations on Enzyme Catalysis†

Biochemistry

2005

English

Erratum: Monte Carlo Trajectories: The Reaction H+Br2→HBr+Br

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Mixed Quantum/Classical Investigation of the Photodissociation of NH3(Ã) and a Practical Method for Maintaining Zero-Point Energy in Classical Trajectories

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Army Ants Algorithm for Rare Event Sampling of Delocalized Nonadiabatic Transitions by Trajectory Surface Hopping and the Estimation of Sampling Errors by the Bootstrap Method

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Coherent Switching With Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born–Oppenheimer Trajectories

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Amanote Research

Discover open access scientific publications

Search, annotate, share and cite publications

Publications by Donald G. Truhlar

Orbital-Dependent Density Functionals for Chemical Catalysis

Quantum Chemical Analysis Ofpara-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution [J. Am. Chem. Soc.1998,120, 11778−11783].

Electrostatically Embedded Many-Body Expansion for Large Systems, With Applications to Water Clusters

Charge Model 4 and Intramolecular Charge Polarization

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion With 1,2-Dichloroethane

Potential of Mean Force Calculation for the Proton and Hydride Transfer Reactions Catalyzed by Medium-Chain Acyl-CoA Dehydrogenase: Effect of Mutations on Enzyme Catalysis†

Erratum: Monte Carlo Trajectories: The Reaction H+Br2→HBr+Br

Mixed Quantum/Classical Investigation of the Photodissociation of NH3(Ã) and a Practical Method for Maintaining Zero-Point Energy in Classical Trajectories

Army Ants Algorithm for Rare Event Sampling of Delocalized Nonadiabatic Transitions by Trajectory Surface Hopping and the Estimation of Sampling Errors by the Bootstrap Method

Coherent Switching With Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born–Oppenheimer Trajectories