Weitao Yang


Faculty Network Member of Energy Initiative

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


Pseudobond parameters for qm/mm studies involving nucleosides, nucleotides, and their analogs.
J. Chem. Phys (2013)

Pushing the boundaries of intrinsically stable radicals: Inverse design using the thiadiazinyl radical as a template
J. Org. Chem (2013)

Contributions of pauli repulsions to the energetics and physical properties computed in qm/mm methods
J. Comp. Chem (2013)

Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles
J. Chem Phys (2013)

Eective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals
Physical Chemistry Chemical Physics (2013)

Fukui function and response function for nonlocal and fractional systems
J. Chem. Phys (2013)

Improving single molecule force spectroscopy through automated real-time data collection and quantication of experimental conditions
Biophysical Journal (2013)

Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory
Journal of Physical Chemistry A (2011)

Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: A qm/mm simulation
Journal of the American Chemical Society (2011)

Simultaneous-trajectory surface hopping: A parameterfree algorithm for implementing decoherence in nonadiabatic dynamics
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