Manuscripts
From Henkelman Group
Here are some of our manuscripts being worked on, in press, and recently published.
Contents |
Recently Published
- W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Comp. Mater. 21, 084204 (2009).
- 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)
- 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 (2009).
- D. Mei, L. Xu, and G. Henkelman, Potential energy surface of methanol decomposition on Cu(110), J. Phys. Chem. C 131, 4522 (2009)
- W. Tang and G. Henkelman, Charge redistribution in core/shell nanoparticles to promote oxygen reduction, J. Chem. Phys. 130, 194504 (2009).
- N. Shestopalov, T. Powell, G. Henkelman, and G. Rodin, Optimal control of electrostatic self-assembly of binary monolayers, New J. Phys. 11, 053014 (2009)
- A. Pederson, G. Henkelman, J. Schiotz, and H. Jonsson, Long time scale simulation of a grain boundary in copper, New J. Phys. 11, 073034 (2009)
- H. Kölpin, D. Music, J. Emmerlich, F. Munnik, and J. M. Schneider Phase stability of AlYB14 sputtered thin films J. Phys.: Condens. Matter 21, 355006 (2009)
- B. Dickson, D. Makarov, and G. Henkelman Pitfalls of choosing an order parameter for rare event calculations, J. Chem. Phys. 131, 074108 (2009)
- 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 (2009).
In Press
- N. Froemming and G. Henkelman Optimizing core-shell nanoparticle catalysts with a genetic algorithm, J. Chem. Phys. (in press, 2009)
Under Review
- L. Xu, D. Mei, and G. Henkelman Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100), J. Chem. Phys. (submitted, 2009)
In Preparation
- L. Xu and G. Henkelman, Calculations of Li adsorption on the MgO(100) Surface: binding sites, growth mode and comparison with Ca on MgO(100), (2009).
Last Year
- G. Henkelman, Mathematica 6.0 Review, JACS 130, 775 (2008).
- 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, JACS 130, 2314-2322 (2008).
- D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, JCP 128, 134106 (2008).
- L. Xu, and G. Henkelman, Calculations of Ca adsorption on MgO(100) Surface: Determination of the binding sites and growth mode, PRB 77, 205404 (2008).
- R. A. Ojifinni, N. S. Froemming, J. Gong, M. Pan, T. S. 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), JACS 130, 6801 (2008).
- 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, JPC C, 112, 8907 (2008).
- 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), JACS 130, 9080 (2008).
- D. Mei, L. Xu, G. Henkelman, Dimer saddle point searches to determine the reactivity of formate on Cu(111), J. Catal. 258, 44 (2008).
- 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), JACS 130, 11250 (2008).
- H. Kölpin, D. Music, G. Henkelman, and J. M. Schneider, Phase stability and elastic properties of XMgB14 (X = Al, Ge, Si, C, Mg, Sc, Ti, V, Zr, Nb, Ta, Hf) studied by ab initio calculations, PRB 78, 054122 (2008).
- L. Xu and G. Henkelman, Adaptive kinetic Monte Carlo for first-principles accelerated dynamics, JCP 129, 114104 (2008).
