Contact Information

Office: WEL: 3.202A
Phone: 512-471-4179


Office: WEL 3.202

Graeme Henkelman

Associate Professor, Faculty

Research Group

Henkelman Group


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


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 Modeling 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, and battery materials. More information can be found on our group website.


Representative Publications

R. Iyyamperumal, L. Zhang, G. Henkelman, and R. M. Crooks, Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles, J. Am. Chem. Soc. 135, 5521-5524 (2013).


Y. Liao, K.-S. Park, X. Penghao, G. Henkelman, L. Weishan, J. B. Goodenough, Sodium intercalation behavior of layered NaxNbS2 (0≤x≤1), Chem. Mater. (in press, 2013).


Z. D. Pozun, S. E. Rodenbusch, E. Keller, K. Tran, W. Tang, K. J. Stevenson, and G. Henkelman, A systematic investigation of p-nitrophenol reduction by bimetallic dendrimer encapsulated nanoparticles, J. Phys. Chem. C 117, 7598-7604 (2013).


H.-Y. Kim and G. Henkelman, CO oxidation at the interface of Au nanoclusters and the stepped-CeO2(111) surface by the Mars-van Krevelen mechanism, J. Phys. Chem. Lett. 4, 216-221 (2013).


P. Xiao, Z. Q. Deng, A. Manthiram, and G. Henkelman, Calculations of oxygen stability in lithium rich cathodes, J. Phys. Chem. C 116, 23201-23204 (2012).


L. Zhang and G. Henkelman, Tuning the oxygen reduction activity of Pd shell nanoparticles with random alloy cores, J. Phys. Chem. C 116, 20860-20865 (2012).


P. Xiao and G. Henkelman, Communication: From graphite to diamond: Reaction pathways of the phase transition, J. Chem. Phys. 137, 101101 (2012).


H.-Y. Kim and G. Henkelman, CO oxidation at the interface between doped-CeO2 and supported Au nanoparticles, J. Phys. Chem. Lett. 3, 2194-2199 (2012).


K.-S. Park, P. Xiao, S.-Y. Kim, A. Dylla, Y.-M. Choi, G. Henkelman, K. J. Stevenson, and J. B. Goodenough, Enhanced charge-transfer kinetics by anion surface modification of LiFePO4, Chem. Mater. 24, 3212-3218 (2012).


A. G. Dylla, P. Xiao, G. Henkelman, and K. J. Stevenson, Morphological dependence of lithium insertion in nanocrystalline TiO2(B) nanoparticles and nanosheets, J. Phys. Chem. Lett. 3, 2015-2019 (2012).


R. Terrell, M. Welborn, S. T. Chill, and G. Henkelman, Database of atomistic reaction mechanisms with application to kinetic Monte Carlo, J. Chem. Phys. 137, 014105 (2012).


Z. D. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller, and G. Henkelman, Optimizing transition xtates via kernel-based machine learning, J. Chem. Phys. 136, 174101 (2012).


D. Sheppard, P. Xiao, W. Chemelewski, D. D. Johnson, and G. Henkelman, A generalized solid-state nudged elastic band method, J. Chem. Phys. 136, 074103 (2012).


H.-Y. Kim, H.-M. Lee, and G. Henkelman, CO oxidation mechanism on CeO2 supported Au nanoparticles, J. Am. Chem. Soc. 134, 1560-1570 (2012).