Ab initio study of electronic interaction energies and desolvation energies for dopaminergic ligands in the catechol-O-methyltransferase active site

Ab initio Energies and Product Branching Ratios

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

Ab initio energies and product branching ratios for the O+C3H6 reaction.

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 fractions over the 300-3000 K tempe...

An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms

The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

Ab initio surface core-level shifts and surface segregation energies.

Ab-initio step- and kink-formation energies on Pb(lll)

Ab-initio formation energies for (100)and (111)-microfacet steps on Pb(lll) are in satisfactory agreement with measured values, given that these values are known only as well as the Pb(lII) surface energy; the calculated step-energy ratio, 1.29, is within -8?Zoof experiment. In contrast, calculated kink-formation energies, 41 and 60 meV for the two step types, are 40-50% below published experim...