Química Física
Departamento
MANUEL
FERNANDEZ NUÑEZ
Investigador en el periodo 1991-2011
Publicaciones en las que colabora con MANUEL FERNANDEZ NUÑEZ (21)
2024
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Correlation between reactivity descriptors and electronic pressures: A different application of SBO orbitals
International Journal of Quantum Chemistry, Vol. 124, Núm. 15
2022
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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
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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
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Simplified box orbitals for molecules containing atoms beyond Ar
Molecular Physics, Vol. 116, Núm. 18, pp. 2310-2320
2017
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Software to obtain accurate Gaussian expansions for a wide range of radial functions
Journal of Molecular Modeling, Vol. 23, Núm. 5
2016
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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
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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
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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
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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
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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
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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
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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
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Elementos de mecánica cuántica molecular
Cádiz : Universidad de Cádiz, Servicio de Publicaciones, 1998
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Monte Carlo and Quasimontecarlo evaluation of molecular integrals
Anales de Quimica – International Edition, Vol. 94, pp. 201-205
1992
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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
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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
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Química cuántica
UNED - Universidad Nacional de Educación a Distancia
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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
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Uncertainty in the intramolecular vibrational energy distribution
Journal of Molecular Structure: THEOCHEM, Vol. 166, Núm. C, pp. 253-256
1986
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Point-core approximation effects on quantum chemical calculations of vibrational force constants
Journal of Molecular Structure, Vol. 142, Núm. C, pp. 291-294