selected publications
-
academic article
- Revisiting the bonding of the pentagonal-pyramidal C6H62 and C6(CH3)62 dications 2023-11-22
- Analysis of Ecuador's SCOPUS scientific production during the 2001-2020 period by means of standardized citation indicators 2022-4-1
- A General Justification for Hybrid Functionals in DFT by means of Linear Response Theory 2022-2-10
- A Theoretical Study of the C-X Bond Cleavage Mediated by Cob(II)Aloxime 2022-11-1
- Unveiling the structure-reactivity relationship involved in the reaction mechanism of the HCl-catalyzed alkyl t-butyl ethers thermal decomposition. A computational study 2022-1-1
- Effect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study 2021-7-1
- A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack 2021-5-5
- Na⋯B bond in NaBH 3 -: An induced spin-polarized bond 2021-10-27
- Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study 2020-7-17
- A topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications 2020-11-1
- Theoretical description of R–X· · · NH3 halogen bond complexes: Effect of the R group on the complex stability and sigma-hole electron depletion 2020-1-25
- Shannon Entropy and Fisher Information from a Non-Born-Oppenheimer Perspective 2020-1-16
- A valence bond perspective of the reaction force formalism 2020-1-1
- On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems 2019-3-4
- A valence bond study of the activation of methyl halides bonds by electric fields 2019-2-1
- Stability of “no-pair ferromagnetic” lithium clusters 2019-11-14
- A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems 2019-1-15
- Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis 2019-1-1
- Is the Pauli exclusion principle the origin of electron localisation? 2018-3-19
- Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime 2018-11-1
- Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures 2017-9-1
- Stability of finite subspaces in density functional theory: Application to simple atoms 2017-8-15
- An alternative description of aromaticity in metallabenzenes 2017-4-1
- Crystal Structure Analysis and Topological Study of Non-covalent Interactions in 2,2-Biimidazole:Salicylic Acid 2:1 Co-crystal 2017-4-1
- Understanding the role of Zn2+ in the hydrolysis of glycylserine: a mechanistic study by using density functional theory 2017-2-16
- On the activation of σ-bonds by electric fields: A Valence Bond perspective 2016-9-30
- The electron localization as the information content of the conditional pair density 2016-6-28
- On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study 2016-3-1
- Insights on the aromaticity of imidazolylidene carbenes by means of DFT calculations 2016-10-15
- The information content of the conditional pair probability 2015-7-7
- Theoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage 2015-12-1
- Cooperative efects on the formation of 4-methyloxycarbonyl-2-azetidinone clusters 2012-1-1