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Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
(American Chemical Society, 2011-07)
This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X2B3H3 (X = BH-, P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the ...
Electronic structure of polyacetylene with bonded oxygen
(1992-09-01)
In this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and ...
Criteria for analysis of the structure of electronic scientific journals
(Universidade do Minho, 2003-01-01)
This paper is the result of the Masters dissertation studying the role and history of scientific communication, especially the changes that have occurred after the appearance of electronic communication and computer networks. ...
Electronic structure of polyacetylene with bonded oxygen
(1992-09-01)
In this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and ...
Efectos de la radiación en las propiedades eléctricas del grafeno : estados topológicos de Floquet inducidos por láser
(2015-12)
Esta tesis está dedicada al estudio teórico del grafeno iluminado por un láser intenso. Nos enfocamos en efectos no perturbativos de la luz sobre el material, utilizando la teoría de Floquet. Mostramos cómo un láser puede ...
Structural phase transition study of FePt alloys using ab initio calculation
(Elsevier B.V. Sa, 2009-09-25)
The FePt alloy undergoes the cubic to tetragonal lattice transformation in the ferromagnetic state. We calculated the electronic structure for both cubic and tetragonal structures using the FPLAPW method with APW + lo. ...
Structural phase transition study of FePt alloys using ab initio calculation
(Elsevier B.V. Sa, 2009-09-25)
The FePt alloy undergoes the cubic to tetragonal lattice transformation in the ferromagnetic state. We calculated the electronic structure for both cubic and tetragonal structures using the FPLAPW method with APW + lo. ...
Influence of solvents on the electronic structure of the fluorescent probes Prodan and Laurdan.
(Instituto de Física da Universidade de São Paulo.São Paulo, 2014-05-21)
Several experimental and theoretical approaches can be used
for a comprehensive understanding of solvent effects on the electronic structure of solutes. In this review, we revisit the influence of solvents on the
electronic ...
The correlation between electronic structure and antimalarial activity of tetrahydropyridines
(Soc Brasileira Quimica, 2015-02-01)
In this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear regressions, principal ...