Lista de obras -

A computational study of the interaction of graphene structures with biomolecular units

artículo científico publicado en 2016

A computational study on the stacking interaction in quinhydrone.

artículo científico publicado en 2007

A new method to analyze and understand molecular linear and nonlinear optical responses via field-induced functions: a straightforward alternative to sum-over-states (SOS) analysis

artículo científico publicado en 2019

Analyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transfer

artículo científico publicado en 2014

Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?

artículo científico publicado en 2011

Aromaticity in spin-polarized systems: can rings be simultaneously alpha aromatic and beta antiaromatic?

artículo científico publicado en 2008

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

artículo científico publicado en 2019

Bonding study in all-metal clusters containing Al4 units

artículo científico publicado en 2007

Characterization of pericyclic reactions using multicenter electron delocalization analysis.

artículo científico publicado en 2007

Chemical graph theory and n-center electron delocalization indices: a study on polycyclic aromatic hydrocarbons

scientific article published on 01 July 2007

Chemical reactivity in the framework of pair density functional theories

artículo científico publicado en 2012

Determination of London Susceptibilities and Ring Current Intensities using Conjugated Circuits.

artículo científico publicado en 2009

Do the neighboring residues in a polypeptide affect the electron distribution of an amino acid significantly? A quantitative study using the quantum theory of atoms in molecules (QTAIM)

scientific article published on 01 September 2006

Does a stabilising interaction favouring the Z,Z configuration of -S-N=S=N-S- systems exist?

artículo científico publicado en 2005

Electron Density Based Partitioning Scheme of Interaction Energies

artículo científico publicado en 2011

Hartree-Fock energy partitioning in terms of Hirshfeld atoms

artículo científico publicado en 2006

How does aromaticity rule the thermodynamic stability of hydroporphyrins?

artículo científico publicado en 2011

Joint QTAIM and Hirshfeld study of the sigma and pi charge distribution and electron delocalization in carbonyl compounds: a comparative study with the resonance model

artículo científico publicado en 2005

Nucleophilicity of indole derivatives: activating and deactivating effects based on proton affinities and electron density properties.

artículo científico publicado en 2007

On the stability of metal–aminoacid complexes in water based on water–ligand exchange reactions and electronic properties: Detailed study on iron–glycine hexacoordinated complexes ⬇️

artículo científico publicado el 30 de noviembre de 2010

Organic complexed superphosphates (CSP): physicochemical characterization and agronomical properties.

artículo científico publicado en 2012

Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective

artículo científico publicado en 2019

QTAIM N-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles

scientific article published on 01 January 2007

Revisiting the Calculation of I/V Profiles in Molecular Junctions Using the Uncertainty Principle

scientific article published on 17 April 2014

Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules.

artículo científico publicado en 2007

Structural characterization of anion-calcium-humate complexes in phosphate-based fertilizers.

artículo científico publicado en 2013

Theoretical chemical characterization of phosphate-metal-humic complexes and relationships with their effects on both phosphorus soil fixation and phosphorus availability for plants.

artículo científico publicado en 2012

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

artículo científico publicado en 2015

Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters

artículo científico publicado en 2014

Tunable aromaticity in bicalicenes.

artículo científico publicado en 2015

Understanding conductivity in molecular switches: a real space approach in octaphyrins.

artículo científico publicado en 2016

Lista de obras de

A computational study of the interaction of graphene structures with biomolecular units

A computational study on the stacking interaction in quinhydrone.

A new method to analyze and understand molecular linear and nonlinear optical responses via field-induced functions: a straightforward alternative to sum-over-states (SOS) analysis

Analyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transfer

Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?

Aromaticity in spin-polarized systems: can rings be simultaneously alpha aromatic and beta antiaromatic?

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

Bonding study in all-metal clusters containing Al4 units

Characterization of pericyclic reactions using multicenter electron delocalization analysis.

Chemical graph theory and n-center electron delocalization indices: a study on polycyclic aromatic hydrocarbons

Chemical reactivity in the framework of pair density functional theories

Determination of London Susceptibilities and Ring Current Intensities using Conjugated Circuits.

Do the neighboring residues in a polypeptide affect the electron distribution of an amino acid significantly? A quantitative study using the quantum theory of atoms in molecules (QTAIM)

Does a stabilising interaction favouring the Z,Z configuration of -S-N=S=N-S- systems exist?

Electron Density Based Partitioning Scheme of Interaction Energies

Hartree-Fock energy partitioning in terms of Hirshfeld atoms

How does aromaticity rule the thermodynamic stability of hydroporphyrins?

Joint QTAIM and Hirshfeld study of the sigma and pi charge distribution and electron delocalization in carbonyl compounds: a comparative study with the resonance model

Nucleophilicity of indole derivatives: activating and deactivating effects based on proton affinities and electron density properties.

On the stability of metal–aminoacid complexes in water based on water–ligand exchange reactions and electronic properties: Detailed study on iron–glycine hexacoordinated complexes ⬇️

Organic complexed superphosphates (CSP): physicochemical characterization and agronomical properties.

Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective

QTAIM N-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles

Revisiting the Calculation of I/V Profiles in Molecular Junctions Using the Uncertainty Principle

Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules.

Structural characterization of anion-calcium-humate complexes in phosphate-based fertilizers.

Theoretical chemical characterization of phosphate-metal-humic complexes and relationships with their effects on both phosphorus soil fixation and phosphorus availability for plants.

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clusters

Tunable aromaticity in bicalicenes.

Understanding conductivity in molecular switches: a real space approach in octaphyrins.