Graeme Henkelman

henkelman@mail.utexas.edu
Physical Chemistry
Assistant Professor, Faculty
Graeme Henkelman

Contact Information

Office
WEL 5.256A
Office Phone
471-4179
Lab
WEL 4.304
Lab Phone
232-4655
Fax
471-8696

Research Group

Henkelman Group

Education

BS, Queen's University, Canada (1996);   PhD, University of Washington (2001)

Computational algorithms for simulating chemical reactions and kinetic processes in materials at the atomic scale

Our interest is to understand the mechanism and rate of chemical reactions and the dynamics of molecular systems. We focus on the development of new computational algorithms for finding reaction pathways and extending the time scale of simulations beyond what can be simulated directly with molecular dynamics. These methods allow us to investigate reactions at surfaces, novel catalysts, defect dynamics in materials, and enzyme function. More information can be found on our group website

Representative Publications

  • G. Henkelman, M. X. LaBute and C.-S. Tung, P. W. Fenimore and B. H. McMahon  "Conformational dependence of a protein kinase phosphate transfer reaction" Proc. Natl. Acad. Sci. USA (2005) (in press) 

  • G. Henkelman, A. Arnaldsson, and H. Jónsson  "A fast and robust algorithm for Bader decomposition of charge density" Comput. Mater. Sci (2005) (in press) 

  • B. P. Uberuaga, R. Smith, A. R. Cleave, F. Montalenti, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus  "Structure and mobility of defects formed from collision cascades in MgO" Phys. Rev. Lett. 92 (2004): 115505.

  • G. Henkelman and H. Jónsson  "Multiple time scale simulations of metal crystal growth reveal importance of multi-atom surface processes" Phys. Rev. Lett. 90 (2003): 116101.

  • G. Henkelman and H. Jónsson  "Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) Surface" Phys. Rev. Lett. 86 (2001): 664.