Now showing items 1-10 of 1805
Graph Theory and simple Hueckel Theory applied to benzene
We compare the results of application of graph theory and of simple Hueckel theory in its traditional form to benzene, as an instance of a conjugated molecular system. The ...
The spin dynamics of molecular magnets beyond Kubo's linear response theory
(Sociedade Brasileira de Física, 2009)
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights ...
Relating a gluon mass scale to an infrared fixed point in pure gauge QCD
The condition for the global minimum of the vacuum energy for a non-Abelian gauge theory with a dynamically generated gauge boson mass scale which implies the existence of a nontrivial IR fixed point of the theory was ...
When small is different: The case of membranes inside tubes
Recently, classical elasticity theory for thin sheets was used to demonstrate the existence of a universal structural behavior describing the confinement of sheets inside cylindrical tubes. However, this kind of formalism ...
Theory of molecular orbital energy shifting induced by electrostatic external effects
The Self Consistent Reaction Field (SCRF) theory of electrostatic medium effects representation is used as the basis to derive the molecular orbital energy shifting induced by electrostatic external effects, coming from ...
SPIN-POLARIZED REACTIVITY INDICES FROM DENSITY FUNCTIONAL THEORY: THEORY AND APPLICATIONS
Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density ...