Publicaciones en las que colabora con DAVID ZORRILLA CUENCA (21)

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. CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight

    Journal of Molecular Liquids, Vol. 325

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

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

2020

  1. Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone

    Phytochemistry, Vol. 180

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

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

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

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

  4. 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. Interface-inspired formulation and molecular-level perspectives on heat conduction and energy storage of nanofluids

    Scientific Reports, Vol. 9, Núm. 1

  3. 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. Convergent study of Ru-ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyes

    Molecular Physics, Vol. 112, Núm. 15, pp. 2063-2077

  2. Cu(II)-Doped TiO2 nanoparticles as photoelectrode in dye-sensitized solar cells: Improvement of open-circuit voltage and a light scattering effect

    Science of Advanced Materials, Vol. 6, Núm. 3, pp. 473-482

  3. Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO2

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 8, pp. 3835-3845

  4. Introducing “UCA-FUKUI” software: reactivity-index calculations

    Journal of Molecular Modeling, Vol. 20, Núm. 11, pp. 1-13

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