Contains the keyword total-energy calculations
Surface and Particle-Size Effects on Hydrogen Desorption from Catalyst-Doped MgH2. J Phys Chem C. 2012;116:20315-20. Abstract
Metals on graphene: correlation between adatom adsorption behavior and growth morphology. Phys Chem Chem Phys. 2012;14:9157-66. Abstract
Growth morphology and thermal stability of metal islands on graphene. Phys Rev B. 2012;86:081414. Abstract
Hydrogen Desorption from Ti-Doped MgH2(110) Surfaces: Catalytic Effect on Reaction Pathways and Kinetic Barriers. J Phys Chem C. 2012;116:7874-8. Abstract
Directed assembly of Ru nanoclusters on Ru(0001)-supported graphene: STM studies and atomistic modeling. Phys Rev B. 2012;86:085442. Abstract
Effect of oxygen on the stability of Ag islands on Si(111)-7 x 7. Surf Sci. 2012;606:1871-8. Abstract
Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au. Phys Rev B. 2012;86:035438. Abstract
A Comprehensive Search for Stable Pt-Pd Nanoalloy Configurations and Their Use as Tunable Catalysts. Nano Lett. 2012;12:4875-80. Abstract
Three Alkali-Metal-Gold-Gallium Systems. Ternary Tunnel Structures and Some Problems with Poorly Ordered Cations. Inorg Chem. 2012;51:7711-21. Abstract
Ternary tetradymite compounds as topological insulators. Phys Rev B. 2011;83:241309. Abstract
