Sun Sun


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





















Contact Information


Office: WEL: 3.202A
Phone: 471-4179

Lab


Office: WEL 3.202
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.

Our research to design nanoparticle catalysts has recently been highlighted at the Texas Advanced Computing Center.

 

 



Representative Publications



W. Tang, E. Sanville, and G. Henkelman, "A grid-based Bader analysis algorithm without lattice bias" J. Phys.: Condens. Matter 21 (2009): in press.

R. A. Ojifinni, J. Gong, N. S. Froemming, D. W. Flaherty, M. Pan, G. Henkelman, and C. B. Mullins, "Carbonate formation and decomposition on atomic oxygen pre-covered Au(111)" J. Am. Chem. Soc. 130 (2008): 11250-11251.

D. Mei, L. Xu, and G. Henkelman, "Dimer saddle point searches to determine the reactivity of formate on Cu(111)" J. Catal. 258 (2008): 44-51.

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.

S.-C. Li, Z. Zhang, D. Sheppard, B. D. Kay, J. M. White, Y. Du, I. Lyubinetsky, G. Henkelman, and Z. Dohnalek, "Intrinsic diffusion of hydrogen on rutile TiO2(110)" J. Am. Chem. Soc. 130 (2008): 9080.

V. Petkov, N. Bedford, M. R. Knecht, M. G. Weir, R. M. Crooks, W. Tang, G. Henkelman and A. Frenkel, "Periodicity and atomic ordering in nanosized particles of crystals" J. Phys. Chem. C 112 (2008): 8907.

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. 130 (2008): 6801.

L. Xu and G. Henkelman, "Calculations of Ca adsorption on a MgO(100) surface: Determination of binding sites and growth mode" Phys. Rev. B 77 (2008): 205404.

L. Xu and G. Henkelman "Adaptive kinetic Monte Carlo for first-principles accelerated dynamics" J. Chem. Phys. 129 (2008): 114104.

D. Sheppard, R. Terrell, and G. Henkelman, "Optimization methods for finding minimum energy paths" J. Chem. Phys. 128 (2008): 134106.