theoretical study of surface-structural sensitivity of the reverse water-gas shift reaction over Cu(hkl) surfaces Surf.Sci. 2003-03-11
Surface Structure Sensitivity of the Water-Gas Shift Reaction on Cu(hkl) Surfaces: A Theoretical Study J. Phys. Chem. B 2003, 107,
Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces Surf. Sci. 570 (2004) 205
Cluster and Periodic DFT Calculations: The Adsorption of Atomic Nitrogen on M(111) (M ) Cu, Ag, Au) Surfaces J. Phys. Chem. B 2005, 109, 2005-03-10
Kinetic Mechanism of Methanol Decomposition on Ni(111) Surface: A Theoretical Study J. Phys. Chem. B 2
The Relationship Between Adsorption Energies of Methyl on Metals and the Metallic Electronic Properties: A First-Principles DF J Comput Chem 2005-08-18
Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study THE JOURNAL OF CHEMICAL PHYSICS 1222005-12-08
A Systematic Density Functional Theory Study of the C-N Bond Cleavage of Methylamine on Metals J. Phys. Chem. B 2006, 110, 2006-03-10
DFT studies of methanol decomposition on Ni(1 0 0) surface: Compared with Ni(1 1 1) surface Journal of Molecular Catalysis A: Chemical 2006-03-16
Why Is Formate Synthesis Insensitive to Copper Surface Structures? J. Phys. Chem. B, 2006-03-22
Effect of Pre-covered Oxygen on the Dehydrogenation Reactions over Copper Surface: A Density Functional Theory Study J. Phys. Chem. B 2006, 2006-07-19
A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals Journal of Catalysis 2006-08-23
Adsorption of Atoms on Cu Surfaces: A Density Functional Theory Study Langmuir 2007, 2
Is the Preadsorbed Sulfur Atom Always Acting as a Poison for the Surface Reaction? J. Phys. Chem. C 2007-03-28
Detailed Mechanism for CO Oxidation on AuNi3(111) Extended Surface: A Density Functional Theory Study J. Phys. Chem.2007-04-10
