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Donald G. Truhlar

University of MinnesotaORCID https://orcid.org/0000-0002-7742-7294
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Top Publications

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
The Journal of Physical Chemistry B200916,891 citations
Density Functionals with Broad Applicability in Chemistry
Accounts of Chemical Research20086,997 citations
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
The Journal of Chemical Physics20065,075 citations
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
Journal of Chemical Theory and Computation20063,692 citations
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics20143,103 citations
Current Status of Transition-State Theory
The Journal of Physical Chemistry19962,225 citationsFirst authorCorresponding
Consistent van der Waals Radii for the Whole Main Group
The Journal of Physical Chemistry A20091,813 citations
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
The Journal of Physical Chemistry A20051,680 citations
Density functional theory for transition metals and transition metal chemistry
Physical Chemistry Chemical Physics20091,643 citationsCorresponding
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
Journal of Chemical Theory and Computation20101,598 citations
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
The Journal of Physical Chemistry A20041,548 citations
Adiabatic Connection for Kinetics
The Journal of Physical Chemistry A20001,508 citations
<scp>Molcas</scp> 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Journal of Computational Chemistry20151,433 citations
Variational transition-state theory
Accounts of Chemical Research19801,323 citationsFirst authorCorresponding
Density Functional for Spectroscopy:  No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
The Journal of Physical Chemistry A20061,300 citations
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
Chemical Science20161,254 citationsCorresponding
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Journal of Chemical Theory and Computation20081,156 citations
OpenMolcas: From Source Code to Insight
Journal of Chemical Theory and Computation20191,102 citations
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
The Journal of Physical Chemistry B20111,066 citations
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
The Journal of Physical Chemistry Letters20111,024 citations
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
The Journal of Physical Chemistry B2006997 citations
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
Journal of Chemical Theory and Computation2012984 citations
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
Journal of Chemical Theory and Computation2005872 citations
Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
The Journal of Physical Chemistry A2006798 citations
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
The Journal of Physical Chemistry A2005792 citations
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
Journal of Chemical Theory and Computation2011772 citations
Applications and validations of the Minnesota density functionals
Chemical Physics Letters2010765 citationsCorresponding
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
The Journal of Physical Chemistry A2003753 citations
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
The Journal of Physical Chemistry A2004665 citations
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
The Journal of Physical Chemistry Letters2011627 citations
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Physical Chemistry Chemical Physics2012610 citationsCorresponding
Density Functionals for Noncovalent Interaction Energies of Biological Importance
Journal of Chemical Theory and Computation2006593 citations
How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?
The Journal of Physical Chemistry A2001583 citations