Add to ORKGSingle reference CI calculations have been performed to investigate the adsorption of methyl on Ni(111) using clusters as models for the surface. Methyl is adsorbed in the threefold hollow position. The calculated symmetric C-H stretching frequency is in reasonable agreement with experiment. The lowering of the C-H frequency is explained by the large charge transfer from the surface to methyl
The adsorption of a phenol molecule on a Ni(111) surface is studied by employing an ab initio DFT ap...
The dissociative chemisorption of CH4 on an Ni(111) surface has been studied using different cluster...
The adsorption of CN on Cu(111), Ni(111) and Ni(100) has been investigated using density functional ...
Cluster model calculations have been performed for CH(x), x = 0-3, chemisorbed on Ni(100) and Ni(111...
We use a periodic density functional theory (DFT) code to study the adsorption of CH3 and H, as wel...
The adsorption of CH3, CH2, and CH is studied on Rh(111) and Ni(111) with the atom superposition and...
Methylamine adsorption on the ordered Ni3Al(111) and NiAl(110) surfaces has been investigated by hig...
The adsorption geometry of the methyl species on Cu(1 1 1) with and without coadsorbed iodine has be...
The adsorption geometry of the methyl species on Cu(111) with and without coadsorbed iodine has been...
The adsorption geometry of the methyl species on Cu(1 1 1) with and without coadsorbed iodine has be...
The dissociative chemisorption of CH4 on a Ni(111) surface has been studied using different cluster ...
The adsorption of methyl on an Rh-10 cluster was studied by ab initio density functional calculation...
The adsorption of a phenol molecule on a Ni(111) surface is studied by employing an ab initio DFT ap...
The dissociative chemisorption of CH4 on an Ni(111) surface has been studied using different cluster...
The adsorption of CN on Cu(111), Ni(111) and Ni(100) has been investigated using density functional ...
Cluster model calculations have been performed for CH(x), x = 0-3, chemisorbed on Ni(100) and Ni(111...
We use a periodic density functional theory (DFT) code to study the adsorption of CH3 and H, as wel...
The adsorption of CH3, CH2, and CH is studied on Rh(111) and Ni(111) with the atom superposition and...
Methylamine adsorption on the ordered Ni3Al(111) and NiAl(110) surfaces has been investigated by hig...
The adsorption geometry of the methyl species on Cu(1 1 1) with and without coadsorbed iodine has be...
The adsorption geometry of the methyl species on Cu(111) with and without coadsorbed iodine has been...
The adsorption geometry of the methyl species on Cu(1 1 1) with and without coadsorbed iodine has be...
The dissociative chemisorption of CH4 on a Ni(111) surface has been studied using different cluster ...
The adsorption of methyl on an Rh-10 cluster was studied by ab initio density functional calculation...
The adsorption of a phenol molecule on a Ni(111) surface is studied by employing an ab initio DFT ap...
The dissociative chemisorption of CH4 on an Ni(111) surface has been studied using different cluster...
The adsorption of CN on Cu(111), Ni(111) and Ni(100) has been investigated using density functional ...