World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
97
Citations
179876
World Ranking
1425
National Ranking
550

Physics

D-Index
102
Citations
182980
World Ranking
1515
National Ranking
796

Research.com Recognitions

  • 2003 - Fellow of American Physical Society (APS) Citation For his pioneering contributions to the development of linearscaling methods for electronic structure calculations and for his fundamental contributions to density functional theory
  • 2003 - Fellow of the American Association for the Advancement of Science (AAAS)
  • 1993 - Fellow of Alfred P. Sloan Foundation

Overview

Weitao Yang is affiliated with Duke University in the United States and has contributed extensively to the fields of Physics and Astronomy as well as Materials Science. Their research spans various subfields including Atomic and Molecular Physics, and Optics, Materials Chemistry, Organic Chemistry, Electrical and Electronic Engineering, and Molecular Biology.

Their work covers a broad range of topics such as Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science, Electron and X-Ray Spectroscopy Techniques, Catalysis and Oxidation Reactions, Quantum Superfluid Helium Dynamics, and Inorganic Fluorides and Related Compounds.

They have published multiple recent papers, including:

  • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022, Physical Chemistry Chemical Physics)
  • Describing Chemical Reactivity with Frontier Molecular Orbitalets (2022, JACS Au)
  • Unveiling structure-performance relationships from multi-scales in non-fullerene organic photovoltaics (2021, Nature Communications)
  • Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt (2020, ACS Nano)
  • Mitigating Dark Current for High-Performance Near-Infrared Organic Photodiodes via Charge Blocking and Defect Passivation (2021, ACS Applied Materials & Interfaces)

Frequent collaborators in their research include Jiachen Li, Zehua Chen, Jincheng Yu, Neil Qiang Su, and Yuncai Mei. Their work has been featured in prominent publication venues such as arXiv (Cornell University), The Journal of Physical Chemistry Letters, Journal of Chemical Theory and Computation, The Journal of Chemical Physics, and Faraday Discussions.

Among the recognitions Weitao Yang has received are fellowships from several organizations: Fellow of the American Physical Society (APS) since 2003, noted for contributions to linear-scaling methods for electronic structure calculations and foundational work in density functional theory; Fellow of the American Association for the Advancement of Science (AAAS) since 2003; and Fellow of the Alfred P. Sloan Foundation since 1993.

Best Publications

  • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

    Chengteh Lee;Weitao Yang;Robert G. Parr

  • Revealing noncovalent interactions.

    Erin R. Johnson;Shahar Keinan;Paula Mori-Sánchez;Julia Contreras-García

  • Density functional approach to the frontier-electron theory of chemical reactivity

    Robert G. Parr;Weitao Yang

  • NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

    Julia Contreras-García;Erin R. Johnson;Shahar Keinan;Robin Chaudret

  • Comment on “Generalized Gradient Approximation Made Simple”

    Yingkai Zhang;Weitao Yang

  • Insights into Current Limitations of Density Functional Theory

    Aron J. Cohen;Paula Mori-Sánchez;Weitao Yang

  • Challenges for density functional theory.

    Aron J. Cohen;Aron J. Cohen;Aron J. Cohen;Paula Mori-Sánchez;Paula Mori-Sánchez;Paula Mori-Sánchez;Weitao Yang;Weitao Yang;Weitao Yang

  • The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.

    Weitao. Yang;Wilfried J. Mortier

  • Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

    Weitao Yang;Robert G. Parr

  • Localization and delocalization errors in density functional theory and implications for band-gap prediction.

    Paula Mori-Sánchez;Aron J. Cohen;Weitao Yang

  • Density-Functional Theory of the Electronic Structure of Molecules

    Robert G. Parr;Weitao Yang

  • Direct calculation of electron density in density-functional theory.

    Weitao Yang

  • Empirical correction to density functional theory for van der Waals interactions

    Qin Wu;Weitao Yang

  • Many-electron self-interaction error in approximate density functionals.

    Paula Mori-Sánchez;Aron J. Cohen;Weitao Yang

  • All The Catalytic Active Sites of MoS2 for Hydrogen Evolution

    Guoqing Li;Du Zhang;Qiao Qiao;Yifei Yu

  • A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons

    Yingkai Zhang;Weitao Yang

  • Fractional charge perspective on the band gap in density-functional theory

    Aron J. Cohen;Paula Mori-Sánchez;Weitao Yang

  • Electron density, Kohn−Sham frontier orbitals, and Fukui functions

    Weitao Yang;Robert G. Parr;R. Pucci

  • A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules

    Weitao Yang;Tai‐Sung Lee

  • Layer-Dependent Electrocatalysis of MoS2 for Hydrogen Evolution

    Yifei Yu;Sheng-Yang Huang;Yanpeng Li;Stephan N. Steinmann

Frequent Co-Authors

David N. Beratan
David N. Beratan Duke University
Darrin M. York
Darrin M. York Rutgers, The State University of New Jersey
Robert G. Parr
Robert G. Parr University of North Carolina at Chapel Hill
Yingkai Zhang
Yingkai Zhang New York University
Erin R. Johnson
Erin R. Johnson Dalhousie University
Paul W. Ayers
Paul W. Ayers McMaster University
Clemens Heske
Clemens Heske University of Nevada, Las Vegas
Kieron Burke
Kieron Burke University of California, Irvine
Shubin Liu
Shubin Liu University of North Carolina at Chapel Hill
Linyou Cao
Linyou Cao North Carolina State University

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