• Profesor Tiempo Completo y Director del Grupo de Química Computacional y Teórica
  • Colegio de Ciencias e Ingenierías, Politécnico
  • 297-1700 ext 1418
  • jtorres@usfq.edu.ec




A valence bond perspective of the reaction force formalism
Shannon entropy and Fisher information from a non-Born Oppenheimer perspective
Theoretical Calculations of the Multistep Reaction Mechanism Involved in Asparagine Pyrolysis Supported by Degree of Rate Control and Thermodynamic Control Analyses
Theoretical Description of R–X· · · NH3 Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion
A valence bond study of the activation of methyl halides bonds by electric fields
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
Interaction of ZIKV NS5 and STAT2 Explored by Molecular Modeling, Docking, and Simulations Studies
Stability of “No-Pair Ferromagnetic” Lithium Clusters
Tensor Algebra-based Geometrical (3D) Biomacro-Molecular Descriptors for Protein Research: Theory, Applications and Comparison with other Methods
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
On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems
Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime
An alternative description of aromaticity in metallabenzenes
Discovering key residues of dengue virus NS2b-NS3-protease: New binding sites for antiviral inhibitors design
Is the Pauli exclusion principle the origin of electron localisation?
Stability of finite subspaces in density functional theory: Application to simple atoms
Stability of Finite Subspaces in Density Functional Theory: Application to Simple Atoms
Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis
Understanding the role of Zn+ in the hydrolysis of glycylserine: a mechanistic study by using density functional theory
Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.
Insights on the aromaticity of imidazolylidene carbenes by means of DFT calculations
Mean residence time by hierarchical clustering analysis
On the activation of sigma-bonds by electric fields: A Valence Bond perspective
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.
The electron localization as the information content of the conditional pair density
Molecular Modelling in MRI Contrast Agents Interacting with Water Molecules: Hierarchical Clustering Method for Molecular Dynamics Data Analysis
ResorcenareneCavitandsas Gas Storage Devices: A Theoretical Computational Study
The information content of the conditional pair probability
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
Abstracts of the XL QUITEL Congress
Molecular engineering methods applied to the eficient development of catalysts
MRI contrast agents interacting with water molecules: Hierarchical clustering method for molecular dynamics data analysis
MRI contrast agents interacting with water molecules: hierarchical clustering method for molecular dynamics data analysis.I.
Theoretical evidence for the formation of a complex between Perfluoooctanate Sulfonate and Vitamin B12
Theoretical indications on the relationship between pyrogallol[4]arenes dynamics of assembling and geometry
A DFT Study of the Components of a Hf/HfO2/TiN three-layer stack
Cavitands as molecular carriers of cancer diagnosis contrast agents: A theoretical MD study.
Electronic and Nuclear One-Particle Densities Computed for Few-Body Model Systems within a Non-Born-Oppenheimer Regime
Nanofibers, Structurally Heterogeneous yet Controllable, for DNA Based Nanomaterials
Non-Born–Oppenheimer nuclear and electronic densities for a three-particle Hooke–Coulomb model
On the role of vitamin B12 in the reductive dehalogenation of perfluorinated persistent organic pollutants: A DFT study.
Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Coulomb four-particle model system
The Structure of the Second Order Reduced Density Matrix, D2, and the Kohn's Theorem
Theoretical Study on the Stability and Kinetics of Formation of R- Substituted Pyrogallol[4]arenes
Estudio Computacional B3LYP de la Interaccion de Hidrogeno Molecular [H2] con rccc R-Pyg[4]arenos [R= metil, fluor] wfuncionalidos con Li+
Evidencia Teórica de la Formación de Pozos Electrónicos en el Interior de los Compuestos Macrocíclicos Pirogalol[4]Arenos
Estudio Computacional Cuanto-Mecanico de la Interaccion del ahidrogeno Molecular [H2] con el ZnO4(1,4-bencenodicarboxilato)3 [MOF-5]
Quantum-mechanical Study of Crystals composed of Boron Nitride Nanoclusters [BiNi, i = 12]
Ab Initio Study of the Structural, Electronic, and Thermodynamic Properties of Linear Prfluorooctane Sulfonate (PFOS) and its Branched Isomers
Normal Vibrational Analysis of the Syndotactic Polystyrene s(2/1)2 Helix
Response to Comment by Sierra Rayne and Kaya Forest on "Ab Initio Study of the Structural, Electronic, and Thermodynamic Properties of Linear Perfluorooctane Sulfonate (PFOS) and its Branched Isomers" [Chemosphere 76 (8) (2009) 1143-1149]


Química Computacional, Química del Estado Sólido, Almacenamiento de Hidrógeno, Propiedades Físico-Químicas de Moléculas y Cristales