Publications by the researcher in collaboration with Victor Jesús García Hernández (15)

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

2021

  1. Property-oriented basis sets for computation of atomization energies

    Journal of Computational Chemistry, Vol. 42, Núm. 30, pp. 2154-2162

2020

  1. On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set

    Journal of Physical Chemistry A, Vol. 124, Núm. 23, pp. 4700-4711

  2. Software to obtain spatially localized functions from different radial functions

    Journal of Computer-Aided Molecular Design, Vol. 34, Núm. 3, pp. 267-280

  3. 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

2019

  1. Developing and Using a Computer Simulation of Liquid-Vapor Transitions to Improve Students' Assimilation of Concepts Related to the Behavior of Real Gases

    Journal of Chemical Education, Vol. 96, Núm. 8, pp. 1646-1653

  2. New insights in conceptual DFT: New model for the calculation of local reactivity indices based on the Sanderson's principle

    International Journal of Quantum Chemistry, Vol. 119, Núm. 7

2018

  1. Introducing a new bond reactivity index: Philicities for natural bond orbitals

    Journal of Molecular Modeling, Vol. 24, Núm. 1

  2. Introducing a new methodology for the calculation of local philicity and multiphilic descriptor: an alternative to the finite difference approximation

    Molecular Physics, Vol. 116, Núm. 13, pp. 1737-1748

  3. 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

2014

  1. Simplified box orbitals: A spatially restricted alternative to the slater-type orbitals

    International Journal of Quantum Chemistry, Vol. 114, Núm. 23, pp. 1581-1593

2013

  1. Electronic confinement effects on the reaction field type calculations of solvent effects

    International Journal of Quantum Chemistry, Vol. 113, Núm. 18, pp. 2172-2179