Buscar
Mostrando ítems 41-50 de 1469
Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains
(ELSEVIER, 2008)
Model compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is ...
Ab Initio Analysis of Monomers and Dimers of Trialkylphosphine Oxides: Structural and Thermodynamic Stability
(JOHN WILEY & SONS INC, 2009)
Structural and thermodynamic stabilities of monomers and dimers of trialkylphosphine oxides (TRPO) were Studied using quantum chemistry calculations. Density functional theory calculations were carried Out and the structures ...
Ab initio calculation of aluminum impurities in MgSiO3 under pressure.
(Sociedade Brasileira de Pesquisas em Materiais.Campos do Jordão, 2013-09-29)
Ferrosilicate perovskite (Mg,Fe)SiO3 is the most abundant minerals in the Earth’s lower
mantle, containing high concentration of iron. The study of properties of this material
under high pressures and high temperatures ...
Theoretical study of the Au-ethylene interaction
(John Wiley, 1999)
The basis-set dependence and quasirelativistic and nonrelativistic effects on the Au - C2H4 interaction are examined at the ab initio level. The effects on the interaction energies are modulated by f-type polarization ...
Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study
(Elsevier Science, 2003-08-01)
The full conformational space of N-acetyl-L-tryptophan-N-methylamide was explored by ab initio MO computations. On the Ramachandran hypersurface of four independent variables E = E(φ, Ψ, χ1, χ2), 36 conformers were located ...
Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
(American Chemical Society, 2003-06-03)
The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, ...