Aportación al estudio de los digrafos radiales de Moore

El treball vol donar un tractament computacional a la recerca d'un determinat tipus de dígrafs anomenats "dígrafs radials de Moore". En determinats casos, els algoritmes desenvolupats donaran com a resultat una numeració completa.

Especificación e implementación de una librería para el estudio de la secuencia de excentricidades de un grafo

Implementación de una librería en Java capaz de calcular grafos conexos, incluidos todos los grafos conexos no isomorfos a un orden dado y sus respectivas tablas de secuencias de excentricidades (para órdenes pequeños). Aparte se ha realizado un estudio del sistema Nauty y se han utilizado sus ficheros auxiliares.

A Teoria de King e sua interface com o programa "Saúde da Família"

Trata-se de estudo de intenção epistemológica acerca da teoria do alcance de metas de King e suas contribuições para o conhecimento e prática de enfermeiros que atuam no Programa "Saúde da Família" (PSF), Brasil. Aplicou-se o componente Análise, do Método de Análise de Teorias de Meleis na reflexão crítica sobre a teoria, e tomou-se de leituras e reflexões quanto às diretrizes e propostas do PSF para perceber a interface entre os dois paradigmas em estudo. Identificou-se haver coerência entre as duas propostas de abordagem, o que leva as autoras a recomendarem a adoção dos ensinamentos de King na prática do PSF, no sentido da enfermagem obter maiores e melhores resultados de suas ações.

Holismo só na teoria: a trama de sentimentos do acadêmico de enfermagem sobre sua formação

Apesar da busca da integralidade do ser humano, observamos que a formação do enfermeiro enfatiza a dimensão técnica e pouco possibilita o crescimento interno do profissional. Procurando compreender esse processo, objetivamos identificar e analisar a percepção e sentimentos de acadêmicos de Enfermagem relativos à sua formação como pessoa/profissional no âmbito da Enfermagem. Os relatos submetidos à análise de conteúdo apontaram duas categorias: Holismo só na teoria e a Trama dos sentimentos, que revelaram ser esta uma etapa de muitas descobertas e pouco espaço para a pessoa do aluno. Os resultados da pesquisa oferecem elementos importantes a serem repensados pelas Escolas visando a formação do aluno como pessoa integral/integrada.

Teoria das relações interpessoais de Peplau: análise fundamentada em Barnaum

O uso de teorias na Enfermagem reflete um movimento da profissão em busca da autonomia e da delimitação de suas ações. Torna-se, portanto, de extrema relevância que as teorias possam ser analisadas quanto à sua aplicabilidade na prática. Objetivamos realizar um estudo analítico-descritivo da Teoria das Relações Interpessoais de Peplau a partir do modelo de análise proposto por Barbara Barnum. Dentre os componentes estruturais que podem ser analisados em uma teoria selecionamos o elemento "processo", método preconizado para o desenvolvimento das ações de enfermagem, submetendo-o ao critério de utilidade de Barnum. A avaliação revelou que os pressupostos teóricos de Peplau são operacionalizáveis e podem servir de base em quaisquer situações nas quais os enfermeiros possam comunicar-se e interagir com seus pacientes.

Critical analysis and extension of the Hirshfeld atoms in molecules

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these difficulties are mitigated by an alternative, iterative version, of the Hirshfeld partitioning procedure. The iterative scheme ensures that the Hirshfeld definition represents a mathematically proper information entropy, allows the Hirshfeld approach to be used for charged molecules, eliminates arbitrariness in the choice of the promolecule, and increases the magnitudes of the charges. The resulting "Hirshfeld-I charges" correlate well with electrostatic potential derived atomic charges

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations

Effect of basis set superposition error on the electron density of molecular complexes

The effect of basis set superposition error (BSSE) on molecular complexes is analyzed. The BSSE causes artificial delocalizations which modify the first order electron density. The mechanism of this effect is assessed for the hydrogen fluoride dimer with several basis sets. The BSSE-corrected first-order electron density is obtained using the chemical Hamiltonian approach versions of the Roothaan and Kohn-Sham equations. The corrected densities are compared to uncorrected densities based on the charge density critical points. Contour difference maps between BSSE-corrected and uncorrected densities on the molecular plane are also plotted to gain insight into the effects of BSSE correction on the electron density

A new all-round density functional based on spin states and SN2 barriers

We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sol̀, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for π- π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π -π stacking, spin-state splittings, accuracy of geometries, reaction barriers)

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory, fourth-order Møller-Plesset perturbation theory with single, double and quadruple excitations, coupled cluster theory with single and double excitations (CCSD), and with triple excitations treated perturbatively [CCSD(T)]) and hybrid density functional theory using the B3LYP functional, in combination with a hierarchical series of ten Gaussian-type basis sets, up to g polarization. Relativistic effects are taken into account either through a relativistic effective core potential for palladium or through a full four-component all-electron approach. Counterpoise corrected relative energies of stationary points are converged to within 0.1-0.2 kcal/mol as a function of the basis-set size. Our best estimate of kinetic and thermodynamic parameters is -8.1 (-8.3) kcal/mol for the formation of the reactant complex, 5.8 (3.1) kcal/mol for the activation energy relative to the separate reactants, and 0.8 (-1.2) kcal/mol for the reaction energy (zero-point vibrational energy-corrected values in parentheses). This agrees well with available experimental data. Our work highlights the importance of sufficient higher angular momentum polarization functions, f and g, for correctly describing metal-d-electron correlation and, thus, for obtaining reliable relative energies. We show that standard basis sets, such as LANL2DZ+ 1f for palladium, are not sufficiently polarized for this purpose and lead to erroneous CCSD(T) results. B3LYP is associated with smaller basis set superposition errors and shows faster convergence with basis-set size but yields relative energies (in particular, a reaction barrier) that are ca. 3.5 kcal/mol higher than the corresponding CCSD(T) values

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introduced

Variational calculation of vibrational linear and nonlinear optical properties

A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrödinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as desired. An initial application is made to static properties for three molecules of widely varying anharmonicity using the lowest-level vibrational correlation treatment (i.e., vibrational Møller-Plesset perturbation theory). Our results indicate when the conventional Bishop-Kirtman perturbation method can be expected to break down and when high-level vibrational correlation methods are likely to be required. Future improvements and extensions are discussed

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Initial convergence of the perturbation series expansion for vibrational nonlinear optical (NLO) properties was analyzed. The zero-point vibrational average (ZPVA) was obtained through first-order in mechanical plus electrical anharmonicity. Results indicated that higher-order terms in electrical and mechanical anharmonicity can make substantial contributions to the pure vibrational polarizibility of typical NLO molecules

Clareza na utilização dos sistemas sociais da teoria de alcance de metas

Objetivou-se verificar a clareza na organização dos sistemas sociais da Teoria de Alcance de Metas. Estudo teórico-reflexivo, tendo como referencial para análise um Modelo de Análise de Teorias. Desenvolvido nos meses de abril, maio e junho de 2005, sendo analisadas uma Dissertação e duas Teses. Quanto à definição operacional dos conceitos, as três pesquisas definiram adequadamente os conceitos que o Modelo Conceitual aponta. Em relação à validade de conteúdo e construto, foram identificadas lacunas. Em um estudo, por exemplo, os grupos de trabalho nos quais os indivíduos estavam inseridos não foram condizentes com o conceito de sistema social apresentado pela Teoria. Dessa forma, os estudos necessitam ainda de atenção quanto à utilização de conceitos apresentados em teorias ou em modelos teóricos.