Publications

51. N. S. Froemming and G. Henkelman Optimizing core-shell nanoparticle catalysts with a genetic algorithm, J. Chem. Phys. (submitted, 2009).

50. H. Kölpin, D. Music, G. Henkelman, and J. M. Schneider Phase stability of AlYB₁₄ sputtered thin films, J. Phys.: Condens. Matter 21, 355006 (2009).

49. L. Xu, D. Mei, and G. Henkelman Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100), J. Chem. Phys. (submitted, 2009).

48. R. E. Palacios, W.-S. Chang, J. K. Grey, Y.-L. Chang, W. Miller, C.-Y. Lu, G. Henkelman, D. Zepeda, J. Ferraris, and P. Barbara, Detailed Single-Molecule Spectroelectrochemical Studies of the Oxidation of Conjugated Polymers, J. Phys. Chem. B 113, 14619-14628 (2009).

47. B. M. Dickson, D. E. Makarov, and G. Henkelman, Pitfalls of choosing an order parameter for rare event calculations, J. Chem. Phys. 131, 074108 (2009).

46. A. Pedersen, G Henkelman, J. Schiøtz, and H. Jónsson, Long time scale simulation of a grain boundary in copper, New J. Phys. 11, 073034 (2009).

45. N. Shestopalov, T. Powell, G Henkelman, and G. Rodin, Optimal control of electrostatic self-assembly of binary monolayers, New J. Phys. 11, 053014 (2009).

44. D. Mei, L. Xu, and G. Henkelman, Potential energy surface of methanol decomposition on Cu(110), J. Phys. Chem. C 113, 4522-4537 (2009).

43. W. Tang and G. Henkelman, Charge redistribution in core-shell nanoparticles to promote oxygen reduction, J. Chem. Phys. 130, 194504 (2009).

42. J. A. Farmer, C. T. Campbell, L. Xu, and G. Henkelman, Defect sites and their distributions on MgO(100) by Li and Ca adsorption calorimetry, J. Am. Chem. Soc. 131, 3098-3103 (2009).

41. Y. Kim, T. A. Kirichenko, N. Kong, G. Henkelman, and S. K. Banerjee, First-principles studies of small arsenic interstitial complexes in crystalline silicon, Phys. Rev. B 79, 075201 (2009).

40. W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009).

39. H. Kölpin, D. Music, G. Henkelman, J. M. Schneider, Phase stability and elastic properties of XMgB₁₄ studied by ab initio calculations (X=Al, Ge, Si, C, Mg, Sc, Ti, V, Zr, Nb, Ta, Hf), Phys. Rev. B 78, 054122 (2008).

38. L. Xu and G. Henkelman, Adaptive kinetic Monte Carlo for first-principles accelerated dynamics, J. Chem. Phys. 129, 114104 (2008).

37. 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, 11250-11251 (2008).

36. D. Mei, L. Xu, and G. Henkelman, Dimer saddle point searches to determine the reactivity of formate on Cu(111), J. Catal. 258, 44-51 (2008).

35. 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, 9080-9888 (2008).

34. 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, 8907-8911 (2008).

33. 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, 6801-6812 (2008).

32. 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, 205404 (2008).

31. D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, J. Chem. Phys. 128, 134106 (2008).

30. 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, 2314-2322 (2008).

29. G. Henkelman, Review of Mathematica 6.0, J. Am. Chem. Soc. 130, 775 (2008).

28. L. Xu, C. T. Campbell, H. Jónsson, and G. Henkelman, Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100), Surf. Sci. 601, 3133-3142 (2007).

27. E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman, Improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28, 899-908 (2007).

26. J. L. Fernández, J. M. White, Y. Sun, W. Tang, G. Henkelman, and A. J. Bard, Characterization and theory of electrocatalysts based on scanning electrochemical microscopy screening methods, Langmuir 22, 10426-10431 (2006).

25. L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson, Pd diffusion on MgO(100): the role of defects and small cluster mobility, Surf. Sci. 600, 1351-1362 (2006).

24. G. Henkelman, A. Arnaldsson, and H. Jónsson, Theoretical calculations of CH₄ and H₂ associative desorption from Ni(111): Could subsurface hydrogen play an important role?, J. Chem. Phys. 124, 044706 (2006).

23. G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36, 354-360 (2006).

22. G. Henkelman, M. X. LaBute and C.-S. Tung, P. W. Fenimore and B. H. McMahon, Conformational dependence of a protein kinase phosphate transfer reaction, Proc. Natl. Acad. Sci. USA 102, 15347-15351 (2005).

21. L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson, Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface, Phys. Rev. Lett. 95, 146103 (2005).

20. G. Henkelman, B. P. Uberuaga, D. J. Harris, J. H. Harding, and N. L. Allan, MgO addimer diffusion on MgO(100): a comparison of ab initio and empirical models, Phys. Rev. B 72, 115437 (2005).

19. B. P. Uberuaga, R. Smith, A. R. Cleave, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus, Dynamical simulations of radiation damage and defect mobility in MgO, Phys. Rev. B 71, 104102 (2005).

18. B. P. Uberuaga, R. Smith, A. R. Cleave, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus, Exploring long-time response to radiation damage in MgO, Nucl. Instr. & Methods B 228, 260-273 (2005).

17. R. A. Olsen, G. J. Kroes, G. Henkelman, A. Arnaldsson, and H. Jónsson, Comparison of methods for finding saddle points without knowledge of the final states, J. Chem. Phys. 121, 9776-9792 (2004).

16. B. P. Uberuaga, R. Smith, A. R. Cleave, F. Montalenti, G. Henkelman, R. W. Grimes, A. F. Voter, and K. E. Sickafus, Structure and mobility of defects formed from collision cascades in MgO, Phys. Rev. Lett. 92, 115505 (2004).

15. F. Gao, G. Henkelman, W. J. Weber, L. R. Corrales and H. Jónsson, Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method, Nucl. Instr. & Methods B 202, 1-7 (2003).

14. G. Henkelman and H. Jónsson, Multiple time scale simulations of metal crystal growth reveal importance of multi-atom surface processes, Phys. Rev. Lett. 90, 116101 (2003).

13. G. Henkelman, and H. Jónsson, Long time scale simulations of Al(100) crystal growth, in Atomistic Aspects of Epitaxial Growth, Ed. M. Kotrla, 63-74 (Kluwer Academic, 2002).

12. B.P. Uberuaga, G. Henkelman, H. Jónsson, S. Dunham, W. Windl and R. Stumpf, Theoretical studies of self-diffusion and dopant clustering in semiconductors, Physica Status Solidi B 233, 24-30 (2002).

11. G. Henkelman, B.P. Uberuaga, S. Dunham and H. Jónsson, Simulations of dopant clustering in silicon: Dimer calculations using DFT forces, 2nd International Conference on Computational Nanoscience and Nanotechnology, 144-147 (2002).

10. G. Henkelman, Methods for calculating rates of transitions with application to catalysis and crystal growth, Ph.D. Thesis from the University of Washington, 1-157 (2001).

9. G. Henkelman and H. Jónsson, Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table, J. Chem. Phys. 115, 9657-9666 (2001).

8. G. Henkelman and H. Jónsson, Simulations of long time scale dynamics using the dimer method, Mat. Res. Soc. Symp. Proc. 677, AA8.1.1-9 (2001).

7. P. Fastenko, S. T. Dunham, and G. Henkelman, Modeling of annealing of high concentration arsenic profiles, Mat. Res. Soc. Symp. Proc. 669, J5.10 (2001).

6. G. Henkelman and H. Jónsson, Theoretical calculations of dissociative adsorption of CH₄ on an Ir(111) Surface, Phys. Rev. Lett. 86, 664-667 (2001).

5. G. Henkelman, G. Jóhannesson, and H. Jónsson, Methods for finding saddle points and minimum energy paths, in Progress on Theoretical Chemistry and Physics, Ed. S. D. Schwartz, 269-300 (Kluwer Academic, 2000).

4. G. Henkelman, B.P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901-9904 (2000).

3. G. Henkelman and H. Jónsson, Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points, J. Chem. Phys. 113, 9978-9985 (2000). [Errata]

2. D.R. Beck, G. Henkelman, and R.O. Watts, Excited state dynamic-node diffusion Monte Carlo simulations, in Recent theoretical and experimental advances in hydrogen bonded clusters, Ed. S. S. Xantheas, 155-185 (Kluwer Academic, 2000).

1. G. Henkelman and H. Jónsson, A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives, J. Chem. Phys. 111, 7010-7022 (1999).