J
Jan Andzelm
Researcher at United States Department of the Army
Publications - 71
Citations - 10486
Jan Andzelm is an academic researcher from United States Department of the Army. The author has contributed to research in topics: Density functional theory & Chemisorption. The author has an hindex of 34, co-authored 71 publications receiving 9800 citations. Previous affiliations of Jan Andzelm include Université de Montréal & Symyx Technologies.
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Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
TL;DR: In this paper, Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations for boron-neon atoms through neon and xenon.
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A generalized synchronous transit method for transition state location
TL;DR: A generalized synchronous transit method for locating transition state structures or first-order saddle points was proposed in this article, which is based on the established scheme of combining the linear or quadratic synchronized transit method with conjugate gradient refinements but generalized to deal with molecular and periodic systems in a seamless manner.
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Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies
Jan Andzelm,Erich Wimmer +1 more
TL;DR: In this article, the theory, computational implementation, and applications of a density functional Gaussian-type-orbital approach called DGauss were presented, which results in equilibrium geometries, vibrational frequencies, bond dissociation energies, and reaction energies that are in many cases significantly closer to experiment than those obtained with Hartree-Fock theory.
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Incorporation of solvent effects into density functional calculations of molecular energies and geometries
TL;DR: In this paper, the authors present the implementation of the "conductor-like screening model" (COSMO) into the density functional program DMol, where the electronic structure and geometry of the solute are described by a density functional method (DFT).