Contact Information

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


Office: WEL 3.202

Graeme Henkelman

Associate Chair
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; 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

S. T. Chill and G. Henkelman, Molecular Dynamics Saddle Search Adaptive Kinetic Monte Carlo, J. Chem. Phys. (in press, 2014).

M.-W. Xu, P. Xiao, S. Stauffer, J. Song, G. Henkelman, J. Goodenough, Theoretical and experimental study of vanadium-based fluorophosphates cathodes for rechargeable batteries, Chem. Mater. (in press, 2014).

J. Duncan, Q. Wu, K. Promislow, and G. Henkelman, Biased gradient squared descent saddle point finding method, J. Chem. Phys. 140, 194102 (2014).

W. Gao, P. Xiao, G. Henkelman, K. M. Liechti, and R. Huang, Interfacial adhesion between graphene and SiO2: A van der Waals density functional study, J. Phys.: Appl. Phys. (in press, 2014).

P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, Solid-state dimer method for calculating solid-solid phase transitions, J. Chem. Phys. 140, 174104 (2014).

S. T. Chill, M. Welborn, R. Terrell, L. Zhang, J.-C. Berthet, A. Pedersen, H. Jonsson, G. Henkelman, EON: Software for long time simulations of atomic scale systems, Model. Simul. Mater. Sci. Eng. 22, 055002 (2014).

G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol over Au(111), J. Am. Chem. Soc. 136, 6489-6498 (2014).

N. Sai, K. Leung, J. Zador, and G. Henkelman, First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells, Phys. Chem. Chem. Phys. 16, 8092-8099 (2014). DOI

Y. Zeng, P. Xiao, and G. Henkelman, Unification of algorithms for minimum mode optimization, J. Chem. Phys. 140, 044115 (2014). DOI

S. Murugesan, O. A. Quintero, B. P. Chou, P. Xiao, K.-S. Park, J. W. Hall, R. A. Jones, G. Henkelman, J. B. Goodenough, and K. J. Stevenson, Wide electrochemical window ionic salt for use in electropositive metal electrodeposition and solid state Li-ion batteries, J. Mater. Chem. A 2, 2194-2201 (2014).