Contains the keyword initio molecular-dynamics
Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2. J Phys Chem C. 2012;116:20315-20. Abstract
Quantitative Advances in the Zintl-Klemm Formalism. In: Fassler TF, editor. Zintl Phases: Principles and Recent Developments. Vol 139. Berlin: Springer-Verlag Berlin; 2011. p. 1-55. (Struct Bond; vol 139). Abstract
Solvent-Induced Shifts in Electronic Spectra of Uracil. J Phys Chem A. 2011;115:4574-82. Abstract
Fluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid. J Appl Phys. 2011;110:103518. Abstract
Adsorption of sulfur on Ag(100). Surf Sci. 2011;605:520-7. Abstract
Chemical Pressure and Rare-Earth Orbital Contributions in Mixed Rare-Earth Silicides La(5-x)Y(x)Si(4) (0 <= x <= 5). Inorg Chem. 2011;50:12714-23. Abstract
Destabilization of Ag nanoislands on Ag(100) by adsorbed sulfur. J Chem Phys. 2011;135:154701. Abstract
Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations. Physical Review B. 2010;81:035415. Abstract
Low-temperature adsorption of H2S on Ag(111). J Chem Phys. 2010;133:124705. Abstract
Atomistic comparison of volume-dependent melt properties from four models of aluminum. Modelling and Simulation in Materials Science and Engineering. 2010;18:074001. Abstract
