Manuscripts

From Henkelman Group

Here are some of the manuscripts being worked on in the group. Feel free to read and comment on them, as well as add to the list.

Contents 1 Recently Published 2 In Press 3 Under Review 4 In Preparation

[edit] Recently Published

• 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).

[edit] In Press

• W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, JPCM (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, PRB (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, JACS (2009).

[edit] Under Review

• D. Mei, L. Xu, and G. Henkelman, Unraveling the Reaction Mechanism of Methanol Decomposition on Cu(110), (2009)
• W. Tang and G. Henkelman Charge redistribution in core/shell nanoparticles to promote oxygen reduction, (2009).
• N. Shestopalov, G. Henkelman, T. Powell and G. Rodin Optimal Control of Electrostatic Self-Assembly of Binary Monolayers, (2009)

[edit] In Preparation

• L. Xu, D. Mei and G. Henkelman, Studying chemical reactions with DFT-based adaptive kinetic Monte Carlo simulations: Methanol decomposition on Cu(100), (2009).
• 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).
• B. Dickson, D. Makarov, and G. Henkelman Comparison of noise and transition-path sampling for reactive Langevin paths, (2009)