Publicaciones en las que colabora con MANUEL FERNANDEZ NUÑEZ (20)

2022

  1. Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c-DFT background

    International Journal of Quantum Chemistry, Vol. 122, Núm. 23

2020

  1. Spatially restricted Double Z-Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets

    International Journal of Quantum Chemistry, Vol. 120, Núm. 6

2018

  1. Simplified box orbitals for molecules containing atoms beyond Ar

    Molecular Physics, Vol. 116, Núm. 18, pp. 2310-2320

2017

  1. Software to obtain accurate Gaussian expansions for a wide range of radial functions

    Journal of Molecular Modeling, Vol. 23, Núm. 5

2016

  1. Simplified Box Orbitals (SBO) for H To Ar atoms: Exact expressions, SBO-3G approximations, and relations with the ZDO approximation

    International Journal of Quantum Chemistry, Vol. 116, Núm. 17, pp. 1303-1312

2009

  1. Ibuprofen loading in surfactant-templated silica: Role of the solvent according to the polarizable continuum model

    Journal of Physical Chemistry A, Vol. 113, Núm. 42, pp. 11367-11375

2007

  1. On the determination of bond lengths by ab-initio methods II: Simplifications and new considerations

    Journal of Molecular Structure: THEOCHEM, Vol. 808, Núm. 1-3, pp. 63-70

  2. Quasi-random integration in quantum chemistry: Efficiency, stability, and application to the study of small atoms and molecules constrained in spherical boxes

    International Journal of Quantum Chemistry, Vol. 107, Núm. 4, pp. 879-893

2004

  1. Ajuste minimocuadrático de una función a una combinación de gaussianas con optimización de los exponentes

    XXVIII Congreso Nacional de Estadística e Investigación Operativa: [archivo de ordenador] Cádiz, 25-29 de octubre de 2004

2003

  1. On the determination of bond lengths by ab initio methods: Estimation of errors and some improvements

    Journal of Molecular Structure: THEOCHEM, Vol. 624, Núm. 1-3, pp. 239-249

2001

  1. Aplicación del análisis de varianza en la elección del método más eficiente para el cálculo de propiedades moleculares

    XXVI Congreso Nacional de Estadística e Investigación Operativa: Úbeda, 6-9 de noviembre de 2001

1998

  1. Elementos de mecánica cuántica molecular

    Cádiz : Universidad de Cádiz, Servicio de Publicaciones, 1998

  2. Monte Carlo and Quasimontecarlo evaluation of molecular integrals

    Anales de Quimica – International Edition, Vol. 94, pp. 201-205

1992

  1. A theoretical study of the spectrum of 3dn ions adsorbed on ionic crystals. II. Co2+ on calcite and aragonite

    Journal of Molecular Structure: THEOCHEM, Vol. 254, Núm. C, pp. 301-306

  2. An algorithm based in Ewald's method to calculate lattice sums in the framework of crystal field theory. I. Application to the calculation of electrostatic potential inside MX ionic crystals

    Journal of Molecular Structure: THEOCHEM, Vol. 254, Núm. C, pp. 329-334

1991

  1. Química cuántica

    UNED - Universidad Nacional de Educación a Distancia

  2. Structural and vibrational study of the 3,7-dimethyl-3,7- diazabicyclo [3.3.1] nonan-9-ol molecule by the AM1 method

    Journal of Molecular Structure, Vol. 249, Núm. 2-4, pp. 313-325

1988

  1. Uncertainty in the intramolecular vibrational energy distribution

    Journal of Molecular Structure: THEOCHEM, Vol. 166, Núm. C, pp. 253-256

1986

  1. Point-core approximation effects on quantum chemical calculations of vibrational force constants

    Journal of Molecular Structure, Vol. 142, Núm. C, pp. 291-294

1977

  1. Química cuántica

    Madrid : Universidad Nacional de Educación a Distancia, D.L. 1977