Graeme Henkelman

henkelman@mail.utexas.edu

Associate 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; Center for Electrochemistry; Institute for Computational and Engineering Sciences; Center for Nano- and Molecular Science and Technology;

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. K. P. Dathar, D. Sheppard, K. J. Stevenson and G. Henkelman, Calculations of Li Ion Diffusion in Olivine Phosphates, Chem. Mater. (in press, 2011).

 

D. W. Flaherty, W.-Y. Yu, Z. D. Pozun, G. Henkelman, and C. B. Mullins, Mechanism for the water-gas shift reaction on monofunctional platinum and cause of catalyst deactivation. J. Catal. (in press, 2011)

 

M. Welborn, W. Tang. J. Ryu, V. Petkov, and G. Henkelman, A combined density functional and x-ray diffraction study of Pt nanoparticle structure, J. Chem. Phys. 135 014503 (2011).

 

Y. Lu, J. B. Goodenough, G. K. P. Dathar, G. Henkelman, J. Wu, and K. J. Stevenson, Behavior of Li Guest in KNb5O13 Host with One-Dimensional Tunnels and Multiple Interstitial Sites, Chem. Mater. 23 3210-3216 (2011).

 

Z. D. Pozun and G. Henkelman, Hybrid DFT Band Structure Engineering in Hematite, J. Chem. Phys. 134 224706 (2011).

 

W. Tang, L. Zhang, and G. Henkelman, Catalytic activity improvement in Pd/Cu random alloy nanoparticles, J. Phys. Chem. Lett. 2 1328-1331 (2011).

 

C.-Y. Lu and G. Henkelman, The role of geometric relaxation in oxygen binding to metal nanoparticles, J. Phys. Chem. Lett. 2 1237-1240 (2011).

 

Z. D. Pozun, K. Tran, A. Shi, R. H. Smith, and G. Henkelman, Why silver nanoparticles are effective for olefin/paraffin separations, J. Phys. Chem. C 115 1811-1818 (2011).

 

D. Sheppard and G. Henkelman, Paths to which the nudged elastic band converges, J. Comput. Chem. 32 1769 (2011).

 

C.-Y. Lu, D. E. Makarov, and G. Henkelman, Communication: κ-dynamics—An exact method for accelerating rare event classical molecular dynamics, J. Chem. Phys. 133, 201101 (2010).

 

Z. D. Pozun and G. Henkelman, A Model to optimize the selectivity of gas separation in membranes, J. Membr. Sci. 364, 9-16 (2010).

 

D. Sheppard, G. Henkelman, and O. A. von Lilienfeld, Alchemical derivatives of reaction energetics, J. Chem. Phys. 133, 084104 (2010).