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A THEORETICAL-STUDY OF SOLVENT A Theoretical-Study Of Solvent Effects on The Relative Thermodynamic Stabilities of The Allyl+/F- and Allyl-/Li+ Ion-Pairs in Polar Media
(Elsevier, 1990)
The relative thermodynamic stabilities of several ion-pair structures, including intimate and
solvent-separated forms, in solution have been studied for the allyl +/F- and allyl- /Li + model
systems. The electrostatic ...
Theoretical Study of the Structure and Electronic Properties of Si 3O n -and Si 6O n -(n=1-6) Clusters. Fragmentation and Formation Patterns
(2009)
A theoretical study of two series of small clusters, Si 3O n-and Si 6O n -(n=1-6), has been carried out. The minimum energy structures were produced adding an electron to neutral species followed by relaxation at the ...
Theoretical study of the interaction of molecular oxygen with copper clusters
(2005)
A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding ...
Comparison between experimental and theoretical scales of electrophilicity based on reactivity indexes
(2002)
A comparative study between a relative experimental scale of electrophilicity and a theoretical absolute scale based on electronic reactivity indexes is presented. The theoretical scale correctly predicts the experimental ...
A theoretical investigation of the structural and eletronic properties of orthorhombic CaZrO3
(2014)
A CaZrO3 (CZO) powder was prepared by the soft chemical, polymeric precursor method (PPM). The CZO crystalline structure was investigated by powder X-ray diffraction (XDR), Retvield Refinament data, Raman spectra and ...
Theoretical characterization of linear [n]-ladderanes and some isomers
(Elsevier, 2003)
The electronic structure of the first members of the ladderane family has been theoretically studied. The compounds are predicted to be highly symmetric and stable. Their geometries, heat of formation, vibrational frequencies ...
Theoretical study of the exchange Coupling in a Ni12 single-molecule magnet
(2006)
The exchange interactions in a Ni12 complex have been studied by using theoretical methods based on density functional theory. The calculated J values reproduce correctly the S = 12 ground state of this system found ...
Theoretical motivation for studying superstrings
(Sociedade Brasileira de Física, 2004-12-01)
I try to explain why many high-energy theoretical physicists are studying superstrings.