Weitao Yang

Research interests

Publications

• Understanding band gaps of solids in generalized Kohn–Sham theory

  Proceedings of the National Academy of Sciences · 2017 · https://doi.org/10.1073/pnas.1621352114

• Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation

  Nature Communications · 2017 · 10.1038/ncomms14542

• All The Catalytic Active Sites of MoS 2 for Hydrogen Evolution

  Journal of the American Chemical Society · 2016 · 10.1021/jacs.6b05940

• Analysis of Hydrogen-Bond Interaction Potentials from the Electron Density: Integration of Noncovalent Interaction Regions

  The Journal of Physical Chemistry A · 2011 · 10.1021/jp204278k

• NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

  Journal of Chemical Theory and Computation · 2011 · https://doi.org/10.1021/ct100641a

• Challenges for Density Functional Theory

  Chemical Reviews · 2011 · 10.1021/cr200107z

• Revealing Noncovalent Interactions

  Journal of the American Chemical Society · 2010 · https://doi.org/10.1021/ja100936w

• Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

  Annual Review of Physical Chemistry · 2008 · 10.1146/annurev.physchem.59.032607.093618

• Insights into Current Limitations of Density Functional Theory

  Science · 2008 · 10.1126/science.1158722

• Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

  Physical Review Letters · 2008 · 10.1103/physrevlett.100.146401

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

  Physical Review B · 2008 · 10.1103/physrevb.77.115123

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

  The Journal of Chemical Physics · 2006 · 10.1063/1.2403848

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

  The Journal of Chemical Physics · 2002 · 10.1063/1.1424928

• Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface

  The Journal of Chemical Physics · 2000 · 10.1063/1.480503

• Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory

  Physical Review Letters · 2000 · 10.1103/physrevlett.84.5172

• A pseudobond approach to combining quantum mechanical and molecular mechanical methods

  The Journal of Chemical Physics · 1999 · 10.1063/1.478083

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

  The Journal of Chemical Physics · 1998 · 10.1063/1.476859

• Comment on “Generalized Gradient Approximation Made Simple”

  Physical Review Letters · 1998 · https://doi.org/10.1103/physrevlett.80.890

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

  The Journal of Chemical Physics · 1995 · 10.1063/1.470549

• Density-Functional Theory of the Electronic Structure of Molecules

  Annual Review of Physical Chemistry · 1995 · https://doi.org/10.1146/annurev.pc.46.100195.003413

• Direct calculation of electron density in density-functional theory

  Physical Review Letters · 1991 · 10.1103/physrevlett.66.1438

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

  Physical review. B, Condensed matter · 1988 · https://doi.org/10.1103/physrevb.37.785

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

  Journal of the American Chemical Society · 1986 · 10.1021/ja00279a008

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

  Journal of the American Chemical Society · 1984 · https://doi.org/10.1021/ja00326a036

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

  The Journal of Chemical Physics · 1984 · 10.1063/1.447964

Current projects

No projects listed.