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


Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation
The Journal of Physical Chemistry A (2015)

Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory.
The Journal of chemical physics (2015)

Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.
Journal of chemical theory and computation (2015)

Strategy to discover diverse optimal molecules in the small molecule universe.
Journal of chemical information and modeling (2015)

Local scaling correction for reducing delocalization error in density functional approximations.
Physical review letters (2015)

Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization.
ACS nano (2015)

Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.
Physical chemistry chemical physics : PCCP (2015)

Chaperones rescue luciferase folding by separating its domains.
Journal of Biological Chemistry (2015)

Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.
The Journal of chemical physics (2014)

Chaperones rescue luciferase folding by separating its domains.
The Journal of biological chemistry (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)

Comparison of reaction barriers in energy and free energy for enzyme catalysis
In Multi-scale Quantum Models for Biocatalysis edited by D. York and T.-S. Lee. ; pp. 57-78. : London: Springer-Verlag.

Density-functional theory
In Computational Medicinal Chemistry and Drug Discovery edited by Wilfried Langenaeker. 2003; : .

Ab initio qm/mm and free energy calculations of enzyme reactions
In Computational Methods for Macromolecules-Challenges and Applications edited by T. Schlick and H.H. Gan. 2002; pp. 332=354. : Springer, New York.

Parameterization of cosmo solvent model for self-consistent charge density-functional based tight-binding calculations
In Reviews in Modern Quantum Chemistry: A Celebration Of The Contributions of R.G. PARR edited by K.D. Sen. 2002; pp. 1606-1614. : World Scientific, Singapore.

Linear scaling methods for electronic structure calculations
In Encyclopedia of Computational Chemistry edited by P.v.R. Schleyer. 1998; pp. 1496-1513. : John Wiley & Sons.

Electronic structure of solid-state systems via the divide-and-conquer method
In Electronic Functional Theory of Molecules, Clusters, and Solids edited by D.E. Ellis. 1994; pp. 177-188. : Kluwer Academic Publishers, Dordrecht.

Density-functional theory of large systems: a divide-and-conquer approach
In Condensed-Matter Theories edited by L. Blum and F.B. Malik. 1993; pp. 367-372. : Plenum Press, Berlin.

Some remarks on scaling relations in density-functional theory
In Density Matrices and Density-Functionals edited by R. Erdahl and Jr. V. H. Smith. 1987; pp. 499-506. : D. Reidel Publishing Company, Dordrecht, Holland.

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