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Weitao Yang
Researcher at Duke University
Publications - 426
Citations - 134334
Weitao Yang is an academic researcher from Duke University. The author has contributed to research in topics: Density functional theory & Orbital-free density functional theory. The author has an hindex of 85, co-authored 399 publications receiving 120206 citations. Previous affiliations of Weitao Yang include Katholieke Universiteit Leuven & University of North Carolina at Chapel Hill.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Revealing noncovalent interactions.
Erin R. Johnson,Shahar Keinan,Paula Mori-Sánchez,Julia Contreras-García,Aron J. Cohen,Weitao Yang +5 more
TL;DR: This work develops an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives, which provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids.
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Density functional approach to the frontier-electron theory of chemical reactivity
Robert G. Parr,Weitao Yang +1 more
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NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
Julia Contreras-García,Erin R. Johnson,Shahar Keinan,Robin Chaudret,Jean-Philip Piquemal,David N. Beratan,Weitao Yang +6 more
TL;DR: The NCI computational algorithms and their implementation for the analysis and visualization of weak interactions, using both self-consistent fully quantum-mechanical, as well as promolecular, densities are described.