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Publications

38. 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. (in press, 2008).

37. D. Mei, L. Xu, and G. Henkelman, Dimer saddle point searches to determine the reactivity of formate on Cu(111) J. Catal. (in press, 2008).

36. W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias J. Phys.: Condens. Matter (in press, 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 (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 (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 (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 Publishers, 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, 269-300, Ed. S. D. Schwartz (Kluwer Academic Publishers, 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, Nato Science Series, Series II: Mathematics, Physics and Chemistry, Ed. S.S. Xantheas 561, 155-167 (Kluwer Academic Publishers, 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).