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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
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Research GroupHenkelman Group |
EducationBS, Queen's University, Canada, 1996 PhD, University of Washington, 2001 |
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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.