Titlebook: 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012); A Conference Selecti Juan J. Novoa,Manuel F. Ruiz López Book

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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)A Conference Selecti

genuine

https://doi.org/10.1007/978-1-4302-4594-0bers and the orbital energies. The Piris natural orbital functional 5 leads generally to the localization of the molecular orbitals in the NO representation. Accordingly, it provides an orbital picture that agrees closely with the empirical valence shell electron pair repulsion theory and the Bent’s

PANG

愤世嫉俗者

Member Accessibility and Overloading,hilicity of molecules and materials, and very encouraging results have been reported. In this paper, we present an ab initio study of the intermolecular interactions between CO. and amide and carbamide derivatives, performed on model 1:1 complexes at the MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ level. Our f

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周兴旺

Member Accessibility and Overloading,tal contributions to hydration. For the backbone, different hydration contributions are found for α-helical and β-sheet conformations, which mainly reflect differences in the electrostatic contribution to hydration of the carbonyl group. In contrast, the conformational flexibility of the side chain

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foreign

Variable Scoping and Definite Assignment,, the relative stability between the butterfly μ–η.:η.-peroxo structure and the isomeric bis(μ-oxo) species is also on discussion. Despite the relative stabilities of all these either structural or electronic isomeric species are supposed to depend on the computational method, which is a difficulty

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guardianship

A Programmer‘s Introduction to C# 2.0for the cis-bis(trihydroxysilyl)-ethene and gauche-bis(trihydroxysilyl)- ethane, an acid–base behavior that is intermediate of those calculated for small and for large pure silicates. It was also found that the calculated charges of the Si atoms are almost independent of the type of carbon atom to w