Sun Sun


Department of Chemistry & Biochemistry
The University of Texas at Austin
1 University Station A5300
Austin, TX 78712-0165





















Contact Information


Office: WEL: 5.256A
Phone: 471-4179

Lab


Office: WEL 4.304
Phone: 232-4655
Fax: 471-8696

Graeme Henkelman


henkelman@mail.utexas.edu
Assistant Professor, Faculty


Research Group


Henkelman Group

Education


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

Affiliations


Institute for Theoretical Chemistry; Texas Materials Institute;

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



R. A. Ojifinni, N. S. Froemming, J. Gong, M. Pan, T. Kim, J. M. White, G. Henkelman, and C. B. Mullins "Water enhanced low temperature CO oxidation and isotope effects on atomic oxygen covered Au(111)" J. Am. Chem. Soc. (2008): .

D. Sheppard, R. Terrell, and G. Henkelman "Optimization methods for finding minimum energy paths" J. Chem. Phys. (2008): .

J. Zhu, J. A. Farmer, N. Ruzycki, L. Xu, C. T. Campbell and G. Henkelman "Calcium Adsorption on MgO(100): Energetics, Structure and Role of Defects" J. Am. Chem. Soc. 130 (2008): 2314-2322.

L. Xu, C. T. Campbell, H. Jonsson, and G. Henkelman "Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100)" Surf. Sci. 601 (2007): 3133-3142.

E. Sanville, S. D. Kenny, R. Smith and G. Henkelman "Improved Grid-Based Algorithm for Bader Charge Allocation" J. Comp. Chem 28 (2007): 899-908.

J. L. Fernanez, J. M. White, Y. Sun, W. Tang, G. Henkelman and A. J. Bard "Characterization and theory of electrocatalysts based on scanning electrochemical microscopy screening methods" Langmuir 22 (2006): 10426-10431.

G. Henkelman, A. Arnaldsson and H. Jonsson "A fast and robust algorithm for Bader decomposition of charge density" Comput. Mater. Sci. 36 (2006): 354-360.