Capítulos (Química Física)

URI permanente para esta colecciónhttps://hdl.handle.net/11441/10915

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Mostrando 1 - 4 de 4

Diseño metodológico de la investigación
(3Ciencias, 2014) Moriña Díez, Anabel; López Gavira, María Rosario; Cortés Vega, María Dolores; Cotán Fernández, Almudena; Perera Rodríguez, Víctor Hugo; Melero Aguilar, Noelia; Molina Romo, Víctor Manuel; Universidad de Sevilla. Departamento de Didáctica y Organización Educativa; Universidad de Sevilla. Departamento de Contabilidad y Economía Financiera; Universidad de Sevilla. Departamento de Fisioterapia; Universidad de Sevilla. Departamento de Teoría e Historia de la Educación y Pedagogía Social; Universidad de Sevilla. Departamento de Química Física
DNA Surface Recognition: Non-Covalent DNA-AuNPs Interactions
(Nova Science, 2012) Prado Gotor, Rafael; Universidad de Sevilla. Departamento de Química Física; Junta de Andalucía
The biological activity of nucleic acids not only depends on the thermodynamic properties of DNA-ligand complexes. It can be conditioned by the kinetics of formation of these complexes. Therefore, it seemed interesting to address the thermodynamic and kinetic study of the interactions of DNA with nanoparticles acting as small ligands. Between nanoparticles, this book focuses on gold nanoparticles (AuNPs) due to an improvement in fabrication methods for both monolayer-stabilized clusters (MPCs) and mixed monolayer protected gold clusters (MMPCs).
The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions
(American Institute of Physics Publising LLC, 2001) Dupuis, Michel; Márquez Cruz, Antonio Marcial; Universidad de Sevilla. Departamento de Química Física
A novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian basis functions is presented. The new algorithm is specifically designed for high contractions. As for the original Rys quadrature algorithm, the new algorithm is very efficient for high angular momentum functions. In addition it is also equally efficient for low angular momentum functions. The new algorithm takes unique advantage of (1) the numerical Rys quadrature methodology in (2) dealing with charge distributions a la McMurchie-Davidson and in (3) scaling integral blocks as a means of transferring angular momentum a la Gill-Head-Gordon-Pople. An analysis of the algorithm suggests very favorable floating-point operation counts
Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005) Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Universidad de Sevilla. Departamento de Química Física
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, in particular, the most stable structure of stoichiometric titanium monoxide corresponds to a monoclinic phase, α-TiO, showing 15% vacancies. The role of such vacancies on the stability of the solid has been the subject of speculations for the last 30 years. We report in this work a theoretical study of the electronic structure of α-TiO based on generalized gradient approximation density functional calculations. Analysis of electron distribution changes induced by the creation of defects on the ideal rock-salt structure allows us to clarify the significant function played by both O and Ti ordered vacancies that work together on stabilization of the material. Stabilization of the monoclinic phase with respect to the cubic one involves a noticeable repolarization of the Ti 3d orbitals that simultaneously contribute to two cooperative mechanisms, (i) enhancement of the Ti-Ti bonding interactions through and around the oxygen vacancies, and (ii) electrostatic stabilization resulting from electron density accumulation in a oxygen vacancy (cation environment) together with electron density depletion in titanium vacancy (anionic environment)

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