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Publications by Donald G. Truhlar

Accurate Vibrational-Rotational Partition Functions and Standard-State Free Energy Values for H2O2 From Monte Carlo Path-Integral Calculations

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2004English

Test of Variational Transition State Theory With Multidimensional Tunneling Contributions Against an Accurate Full-Dimensional Rate Constant Calculation for a Six-Atom System

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2001English

Comparative Assessment of Density Functional Methods for 3d Transition-Metal Chemistry

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2006English

Construction of a Generalized Gradient Approximation by Restoring the Density-Gradient Expansion and Enforcing a Tight Lieb–Oxford Bound

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2008English

The Variational Explicit Polarization Potential and Analytical First Derivative of Energy: Towards a Next Generation Force Field

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2008English

Generalized Hybrid-Orbital Method for Combining Density Functional Theory With Molecular Mechanicals

ChemPhysChem
Theoretical ChemistryPhysicalOpticsAtomicMolecular Physics,
2005English

Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide

Journal of Physical Chemistry B
SurfacesTheoretical ChemistryMaterials ChemistryFilmsMedicineCoatingsPhysical
2007English

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2005English

Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2006English

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