A valence bond perspective of the reaction force formalism
Theoretical Description of R–X· · · NH3 Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion
Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study
Higher-Order and Mixed Discrete Derivatives Like a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors
Stability of “No-Pair Ferromagnetic” Lithium Clusters
When global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler?
A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems
Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid (Cu(ttc)3)
Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime
Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis
Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.
Insights on the aromaticity of imidazolylidene carbenes by means of DFT calculations
On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study
Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms.
ResorcenareneCavitandsas Gas Storage Devices: A Theoretical Computational Study
Theoretical evaluation of metal-functionalized rccc R-pyrogallol[4] arenes as media for molecular hydrogen storage
A theoretical study of the conformational preference of alkyl- and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers
Theoretical evidence for the formation of a complex between Perfluoooctanate Sulfonate and Vitamin B12
Cavitands as molecular carriers of cancer diagnosis contrast agents: A theoretical MD study.
On the role of vitamin B12 in the reductive dehalogenation of perfluorinated persistent organic pollutants: A DFT study.
Caracterización por Espectrometría de Masas MALDI de Cucurbit[n]uriles (n = 6,7,8)
Evidencia Teórica de la Formación de Pozos Electrónicos en el Interior de los Compuestos Macrocíclicos Pirogalol[4]Arenos
Quantum-mechanical Study of Crystals composed of Boron Nitride Nanoclusters [BiNi, i = 12]
Síntesis de 2,8,14,20-tetra-n-butilpirogalol[4]areno y estudio computacional conformacional
Structural and electronic properties of PbZrxTi1-xO3 (x=0.5, 0.375): a quantum-chemical study
Structural properties of PbTiO3 and PbZrxTi1-xO3: a quantum-chemical study


Desarrollo de Catalizadores en Catálisis Homogénea, Síntesis Orgánica, Aislamiento de Productos Naturales, Elucidación de Estructura Química, Formulación de Agentes de Limpieza y Productos para Actividades Agrícolas