Weitao Yang, Philip Handler Professor of Chemistry and Professor of Physics  

Weitao Yang

Office Location: 5310 French Science Center
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:
PhD, University of North Carolina, Chapel Hill, 1986
BS, Peking University, Beijing 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.

Teaching (Fall 2014):

  • Chem 310.001, Physical chemistry Synopsis
    Bio sci 155, MWF 08:45 AM-09:35 AM
  • Chem 542.01, Quantum mechanics Synopsis
    Physics 299, TuTh 10:05 AM-11:20 AM

Recent Publications   (More Publications)

  1. H. van Aggelen, Y. Yang, and W. T. Yang, Exchange-correlation energy from pairing matrix uctuation and the particle-particle random-phase approximation, Phys Rev A, vol. 88 no. 3 (2013), pp. 030501 .
  2. R. Chaudret, J. M. Parks, and W. T. Yang, Pseudobond parameters for qm/mm studies involving nucleosides, nucleotides, and their analogs., J. Chem. Phys, vol. 138 no. 4 (2013), pp. 045102 .
  3. F. De Vleeschouwer, A. Chanldsjijev, W. T. Yang, P. Geerlings, and F. De Proft., Pushing the boundaries of intrinsically stable radicals: Inverse design using the thiadiazinyl radical as a template, J. Org. Chem, vol. 78 no. 7 (2013), pp. 3151-3158 .
  4. Y. D. Jin, E. R. Johnson, X. Q. Hu, W. T. Yang, and H. Hu, Contributions of pauli repulsions to the energetics and physical properties computed in qm/mm methods, J. Comp. Chem, vol. 34 no. 27 (2013), pp. 2380-2388 .
  5. D. G. Peng, S. N. Steinmann, H. van Aggelen, and W. T. Yang, Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles, J. Chem Phys, vol. 139 no. 10 (2013), pp. 104-112 .

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)