Weitao Yang


Faculty Network Member of The Energy Initiative

5310 French Family Science Center, Durham, NC 27708
Campus Box: 
(919) 660-1562
(919) 660-1605


Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals
The Journal of Physical Chemistry A (2014)

Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.
The Journal of chemical physics (2014)

Shifting Electronic Structure by Inherent Tension in Molecular Bottlebrushes with Polythiophene Backbones
ACS Macro Letters (2014)

Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).
The Journal of chemical physics (2014)

Preface: Special topic on advances in density functional theory.
The Journal of chemical physics (2014)

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.
The Journal of chemical physics (2014)

Linear-response time-dependent density-functional theory with pairing fields.
The Journal of chemical physics (2014)

Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation.
Journal of chemical theory and computation (2014)

Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties.
Inorganic chemistry (2014)

Layer-Dependent Electrocatalysis of MoSfor Hydrogen Evolution
Nano Letters (2014)

Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.

Ph.D. - University of North Carolina at Chapel Hill
B.S. - Peking University (China)
2012 ACS Award for Computers in Chemical and Pharmaceutical Research, American Chemical Society
2006 Chang Jiang Scholar Visiting Professor, Tsinghua University; Beijing
2005 Recognized as a Highly Cited Researcher, Institute for Scientific Information
2003 Fellow of American Associaton for the Advancement of Science
2003 Fellow of American Physical Society
2003 Fellow, American Physical Society
2000 Invitation Fellowship, Japanese Society for Promotion of Science
2000 Outstanding Overseas Chinese Scientist Award, Chinese National Science Foundation
1999 The Lee-Yang-Parr Correlation Energy Functional
1997 Annual Medal of the International Academy of Quantum Molecular Science
1993 Sloan Research Fellow
1993 Sloan Research Fellowship-Chemistry, Alfred P. Sloan Foundation
1984 The Award of Limited Service Assistantship, The Graduate School, University of North Carolina at Chapel Hill
1983 Dobbins Fellow, University of North Carolina at Chapel Hill
181 Three-Merit Student, Peking University