The chemistry of palladium and platinum is one of the most extensive and versatile fields of
chemistry. This results from the fact that these two metals can very easily form adducts with …

Methanol synthesis from CO 2 hydrogenation on a model Pd/In 2 O 3 catalyst, ie Pd 4/In 2 O
3, has been investigated using density functional theory (DFT) and microkinetic modeling …

Green function and density functional theories are used to study electron transport
characteristics through single molecules addressed by two metallic contacts. Each contact is …

Nucleation and growth of Pd on cleaved MgO (001) surfaces were studied by variable-
temperature atomic force microscopy in the temperature range 200–800 K. Constant island …

A systematic investigation of palladium nanoparticles of up to 55 atoms (1.4 nm) has been
conducted using density functional theory with a plane wave basis set. The stability of these …

A proposed dinitro device, Au-(2′-nitro-4-ethynylphenyl-4′-ethynylphenyl-5′-nitro-1-
benzene thiolate)-Au is analyzed using a combination of density functional and Green …

Density functional calculations within the generalized gradient approximation have been
used to investigate the lowest energy electronic and geometric structures of neutral, cationic …

A great body of theoretical results obtained preferentially with density-functional methods in
the last decade is analyzed with emphasis on the relationship between the orientation of the …

The structure, binding energies, and nature of bonding of coronene··· X2 and coronene··· X4
(X= Pd, Ag, Au) complexes were investigated at the MP2 and DFT levels. The reliability of …

This paper presents a theoretical study of palladium clusters Pdn of low nuclearity, ranging
from 1 to 9, completed by their interactions with a carbonyl ligand (PdnCO). The simulations …