Donald G. Truhlar
University of Minnesota
1609 Papers
18.2K Citations
Donald G. Truhlar is an academic researcher from University of Minnesota. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 165, co-authored 1518 publications. Previous affiliations of Donald G. Truhlar include Environmental Molecular Sciences Laboratory & California Institute of Technology.
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Papers
A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
TL;DR: In this paper, a dual-level approach is proposed to represent potential energy surfaces in which a very small number of high-level electronic structure calculations are combined with a lower-level global surface, e.g., one defined implicitly by neglect-of-diatomic-differential-overlap calculations with specific reaction parameters, to generate the potential at any geometry where it may be needed.
154
Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect
TL;DR: In this paper, Liu and Siegbahn used an accurate potential energy surface, based on the ab initio calculations of Liu, and calculated rate constants for the reactions D+H2→DH+H and H+D2→HD+D and compared to measured values.
150
Quantum Mechanics of the H+H2 Reaction: Exact Scattering Probabilities for Collinear Collisions
TL;DR: In this paper, the authors presented some results of their more extensive exact calculations on this model of the H + H2 reaction and showed their consequences for the validity of approximate theories of chemical reactions.
Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru
TL;DR: The theoretically computed Ru-C distances corresponding to the phenylallyl complex are especially well predicted by the SOGGA and ωB97X-D (pure DFT plus an empirical molecular mechanics term) methods, which contrasts with an article in this Journal in which it was found that DFT cannot account for these Ru-O distances.
145
Efficient Diffuse Basis Sets for Density Functional Theory
Ewa Papajak,Donald G. Truhlar +1 more
TL;DR: Tests show that the previously proposed "minimally augmented" basis sets are as accurate as the aug-cc-pV(x+d)Z ones for density functional calculations, but the computational cost savings are a factor of about two to seven.
145