Weitao Yang


Faculty Network Member of Energy Initiative

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


Concerted proton transfer mechanism of clostridium thermocellum ribose-5-phosphate isomerase
J. Phys. Chem. B (2013)

Noncovalent interaction analysis in fluctuating environments.
Journal of Chemical Theory and Computation (2013)

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins
J. Chem. Phys (2013)

Benchmark tests and spin adaptation for the particle-particle random phase approximation
J. Chem. Phys (2013)

Dynamical second-order bethe-salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation
J. Chem Phys (2013)

Exchange-correlation energy from pairing matrix uctuation and the particle-particle random-phase approximation
Phys Rev A (2013)

A nonempirical scaling correction approach for density functional methods involving substantial amount of hartree-fock exchange
J. Chem. Phys (2013)

Nciplot: A program for plotting noncovalent interaction regions.
Journal of Chemical Theory and Computation (2011)

Analysis of hydrogen-bond interaction potentials from the electron density: Integration of noncovalent interaction regions.
Journal of Physical Chemistry A (2011)

Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method
Journal of Chemical Physics (2011)

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