Publications by the researcher in collaboration with MANUEL FERNANDEZ NUÑEZ (11)

2024

  1. Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals

    International Journal of Quantum Chemistry, Vol. 124, Núm. 15

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

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. Monte Carlo and Quasimontecarlo evaluation of molecular integrals

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