Weitao Yang, Philip Handler Professor of Chemistry and Professor of Physics and Faculty Network Member of Energy Initiative  

Weitao Yang

Office Location: 5310 French Family Science Center, Durham, NC 27708
Office Phone: (919) 660-1562
Email Address: weitao.yang@duke.edu
Web Page: http://www.chem.duke.edu/~yang/

Specialties:
Physical
Theory and Modeling
Nanoscience and Materials
Biomolecular Structure and Function

Education:
Ph.D., University of North Carolina at Chapel Hill, 1986
B.S., Peking University (China), 1982

Research Description: 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.

Recent Publications   (More Publications)

  1. Y Yang, D Peng, ER Davidson and W Yang, Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation, The Journal of Physical Chemistry A, vol. 119 no. 20 (May, 2015), pp. 4923-4932 [doi] .
  2. D Zhang, X Zheng, C Li and W Yang, Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory., The Journal of chemical physics, vol. 142 no. 15 (April, 2015), pp. 154113 [doi]  [abs].
  3. S Li, L Hu, L Peng, W Yang and FL Gu, Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals., Journal of chemical theory and computation, vol. 11 no. 3 (March, 2015), pp. 923-931 [doi]  [abs].
  4. C Rupakheti, A Virshup, W Yang and DN Beratan, Strategy to discover diverse optimal molecules in the small molecule universe., Journal of chemical information and modeling, vol. 55 no. 3 (March, 2015), pp. 529-537 [doi]  [abs].
  5. ZN Scholl, W Yang and PE Marszalek, Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization., ACS nano, vol. 9 no. 2 (February, 2015), pp. 1189-1197 [doi]  [abs].

Highlight:
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.

Current Ph.D. Students   (Former Students)

  • Rachel Al-Saadon  
  • Zack Scholl  
  • Chen Li  
  • Yang Yang  
  • Du Zhang  
  • Timothy Heaton-Burgess  
  • Degao Peng  
  • Steven Burger  
  • Zhenyu Lu  
  • Jing Song  
Postdocs Mentored

  • Rogelio Cuevas-Saavedra (2011 - 2012)  
  • Robin Chaudret (2011 - 2012)  
  • Jun Wang (2011 - 2013)  
  • Helen van Agellen (2011 - 2013)  
  • Neil Shenvi (2010 - present)  
  • Timothy Heaton-Burgess (2009 - 2012)  
  • Zhigang Sun (2009 - 2011)  
  • Ganglong Cui (2009 - 2011)  
  • Aaron Virshup (2009/01-present)  
  • Julia Contreras-Garcia (2009 - 2011)  
  • Xiao Zheng (2008 - 2011)  
  • Kazuhiro Fujimoto (2007)  
  • Erin Johnson (2007 - 2010)  
  • Christopher Rinderspacher (2006 - January 15, 2009)  
  • Felipe Bulat (2005 - 2008)  
  • Xiangqiang Hu (2005 - 2011)  
  • Zhenyu Lu (2005)  
  • David Mazziotti (NSF fellow) (2004)  
  • Shahar Keinan (2004-2008)  
  • Mingliang Wang (2003 - 2005)  
  • Aron Cohen (2003 - 2008)  
  • Hao Hu (2003 - 2008)  
  • Takumi Hori (2003 - 2005)  
  • Paula Mori-Sanchez (2002 - 2009)  
  • Hong Jiang (2002)  
  • San-Huang Ke (2001 - 2009)  
  • Amy Boone (2001-2004)  
  • Paul W. Ayers (NIH fellow) (June 2001-July 2002)  
  • Yingkai Zhang (May 2000-November 2000)  
  • Haiyan Liu (November 1998-November 2000)  
  • Christer Enkivist (January 1997-December 1997)  
  • James Lewis (June 1996-May 1998)  
  • Jose Perez-Jorda (January 1995-September 1996)  
  • Qinsheng Zhao (March 1994-November 1994)  
  • Darrin York (NSF Fellow) (August 1993-April 1996)  
  • Surya Panigrahy (Marhc 1992-July 1993)  
  • Chengteh Lee (July 1991-January 1992)  
  • Zhongxiang Zhou (April 1991-December 1991)  
  • Wei-Xiong Wu (1989 - 1991)