Now showing items 1-10 of 15057
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
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 ...
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. ...
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 ...
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 ...
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation
In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam ...
A FAMILY OF NEW COMPOUNDS DERIVED FROM CHALCOPYRITE. COMMON PATTERNS IN THEIR ELECTRONIC AND CRYSTAL STRUCTURES
(Sociedad Chilena de Química, 2001)
Modelling polymers with side chains: MEH-PPV and P3HT
Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly[2-methoxy-5-(2′-ethyl-hexyloxy)-p-phenylenevinylene] ...