The reaction mechanisms for the reduction of carbon dioxide to formaldehyde catalyzed by bis(tricyclopentylphosphine) metal complexes, [RuH2(H2)(PCyp3)2] (1Ru), [FeH2(H2)(PCyp3)2] (1Fe) and [OsH4(PCyp3)2] (1Os), were studied computationally by using the density functional theory (DFT). 1Ru is a recently reported highly efficient catalyst for this reaction. 1Fe and 1Os are two analogues of 1Ru w...

We report that calculating the Gibbs free energy of the a-Al2O3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with experimental observations. Using density-functional theory we find that even under conditions of high oxygen partial pressure the metal-terminated surface is surp...

Density-functional theory is used to study homogeneous bubble nucleation in the stretched Lennard-Jones liquid. We show that the ratio of density-functional to classical nucleation theory free energy barriers should scale with the quantity Dm/Dmspin , the difference in chemical potential between the bulk superheated and the saturated liquid divided by the chemical potential difference between t...

Intermediate and transition state energies have been calculated for the O + C3H6 (propene) reaction using the compound ab initio CBS-QB3 and G3 methods in combination with density functional theory. The lowest lying triplet and singlet potential energy surfaces of the O-C3H6 system were investigated. RRKM statistical theory was used to predict product branching

Electronic excitation energies and wavefunctions are calculated for RuðbpyÞþ2 3 (bpy1⁄4 2,2 0-bipyridine) and its two derivatives, where one or two bpy ligands are functionalized with carboxyl and methyl groups. We show that the structure of these molecules allows one to express their excitations in terms of wavefunctions localized on individual ligands via the Frenkel exciton model. The model ...