Graeme A Henkelman

Department of Chemistry


Phone: 512-471-4179

Office Location
WEL 3.202

Postal Address
The University of Texas at Austin
Department of Chemistry, College of Natural Sciences
105 East 24th Street
Stop A5300
Austin, TX 78712

B.S., Queen's University, Canada (1996)
Ph.D., University of Washington (2001)

Postdoctorate, Los Alamos National Laboratory (2002-2004)


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.

L. Zhang, P. Xiao, L. Shi , G. Henkelman, J. B. Goodenough, J.-S. Zhou, Localized Mg-vacancy states in the thermoelectric material Mg2-δSi0.4Sn0.6 J. Appl. Phys. 119 (in press, 2016).

G. Henkelman and P. J. Feibelman, H-bonding of an NH3 gas molecule to H2O/Pt(111) - a barrier-free path, J. Chem. Phys. 144, 054701 (2016).

Z. Duan and G. Henkelman, O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation, Phys. Chem. Chem. Phys. 18, 5486 (2016).

C. Zu, A. Dolocan, P. Xiao, S. Stauffer, G. Henkelman and A. Manthiram, Breaking Down the Crystallinity: The Path for Advanced Lithium Batteries, Adv. Energy Mater. , 1501933 (2016).

J. Duncan, A. Harjunmaa, R. Terrell, R. Drautz, G. Henkelman, and J. Rogal, Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations, Phys. Rev. Lett. 116, 035701 (2016).

O. Sharia and G. Henkelman, Analytic dynamical corrections to transition state theory, New J. Phys. 18, 013023 (2016).

P. Xiao, J. Duncan, L. Zhang, and G. Henkelman, Ridge-based bias potentials to accelerate molecular dynamics, J. Chem. Phys. 143, 244104 (2015).

R. M. Anderson, L. Zhang, D. Wu, S. R. Brankovic, G. Henkelman, and R. M. Crooks, A Theoretical and Experimental In-Situ Electrochemical Infrared Spectroscopy Study of Adsorbed CO on Pt Dendrimer-Encapsulated Nanoparticles, J. Electrochem. Soc. 163, H3061 (2015).

L. Zhang, S. Chill, and G. Henkelman, Distributed Replica Dynamics, J. Chem. Phys. 143, 174112 (2015).

B. A. J. Lechner, Y. Kim, P. J. Feibelman, G. Henkelman, H. Kang, and M. Salmeron, Solvation and Reaction of Ammonia in Molecularly Thin Water Films, J. Phys. Chem. C 119, 23052-23058 (2015).

W.-Y. Yu, L. Zhang, G. M. Mullen, G. Henkelman, and C. B. Mullins, Effect of Annealing in Oxygen on Alloy Structures of Pd-Au Bimetallic Model Catalysts, Phys. Chem. Chem. Phys. 17, 20588-20596 (2015).

L. Luo, L. Zhang, G. Henkelman, and R. M. Crooks, Unusual activity trend for CO oxidation on PdxAu140-x@Pt core@shell nanoparticle electrocatalysts, J. Phys. Chem. Lett. 6, 2562-2568 (2015).

H. Fu, Z. Duan, and G. Henkelman, Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces, J. Phys. Chem. C 119, 15160-15167 (2015).

R. Bhandari, R. M. Anderson, S. Stauffer, A. G. Dylla, G. Henkelman, K. J. Stevenson, and R. M. Crooks, Electrochemical Activity of Dendrimer-Stabilized Sn Nanoparticles for Lithium Alloying Reactions, Langmuir 31, 6570-6576 (2015).

P. Xiao, J. Song, L. Wang, J. B. Goodenough, and G. Henkelman, Theoretical Study of the Structural Evolution of a Na2FeMn(CN)6 Cathode upon Na Intercalation, Chem. Mater. 27, 3763-3768 (2015).

W.-Y. Yu, L. Zhang, G. Mullen, G. Henkelman, and C. B. Mullins, Oxygen activation and reaction on Pd-Au bimetallic surfaces, J. Phys. Chem. C 119, 11754-11762 (2015).

R. M. Anderson, D. F. Yancey, L. Zhang, S. T. Chill, G. Henkelman, and R. M. Crooks, A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity, Acc. Chem. Res. 48, 1351-1357 (2015).

L. Zhang, P. Xiao, L. Shi, G. Henkelman, J. B. Goodenough and J. Zhou, Suppressing the bipolar contribution to the thermoelectric properties of Mg2Si0.4Sn0.6 by Ge substitution, J. Appl. Phys. 117, 155103 (2015).

S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks, and G. Henkelman, Probing the limits of conventional extended x-ray absorption fine structure analysis using thiolated Au nanoparticles, ACS Nano 9, 4036-4042 (2015).

L. Zhang, R. M. Anderson, R. M. Crooks, and G. Henkelman, Correlating Structure and Function of Metal Nanoparticles for Catalysis, Surf. Sci. 640, 65-72 (2015).

J. Song, L. Wang, Y. Lu, J. Liu, B. Guo, P. Xiao, J.-J. Lee, X.-Q. Yang, G. Henkelman, and J. B. Goodenough, Removal of interstitial H2O in hexacyanometallates for a superior cathode of a sodium-ion battery, J. Am. Chem. Soc. 137, 2658-2664 (2015).

Z. Duan and G. Henkelman, CO oxidation at the Au/TiO2 boundary: The role of the Au/Ti5c site, ACS Catal. 5, 1589-1595 (2015).

G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, Control of selectivity in allylic alcohol oxidation on gold surfaces: The role of oxygen adatoms and hydroxyl species, Phys. Chem. Chem. Phys. 17, 4730-4738 (2015).

L. Zhang and G. Henkelman, Computational design of alloy-core@shell metal nanoparticle catalystsalloy-core@shell metal nanoparticle catalysts, ACS Catal. 5, 655-660 (2015).