Weitao Yang

Philip Handler Professor of Chemistry and Professor of Physics

5310 French Science Center
Campus Box: 
(919) 660-1562


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

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)

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

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)

PhD - University of North Carolina, Chapel Hill
BS - Peking University, Beijing China
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
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
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