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Organic complexed superphosphates (CSP): physicochemical characterization and agronomical properties.Structural characterization of anion-calcium-humate complexes in phosphate-based fertilizers.A computational study on the stacking interaction in quinhydrone.Theoretical chemical characterization of phosphate-metal-humic complexes and relationships with their effects on both phosphorus soil fixation and phosphorus availability for plants.Nucleophilicity of indole derivatives: activating and deactivating effects based on proton affinities and electron density properties.Characterization of pericyclic reactions using multicenter electron delocalization analysis.Understanding conductivity in molecular switches: a real space approach in octaphyrins.Determination of London Susceptibilities and Ring Current Intensities using Conjugated Circuits.Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules.Tunable aromaticity in bicalicenes.Theoretical vibrational Raman and surface-enhanced Raman scattering spectra of water interacting with silver clustersPotential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical PerspectiveQTAIM N-center delocalization indices as descriptors of aromaticity in mono and poly heterocyclesJoint QTAIM and Hirshfeld study of the sigma and pi charge distribution and electron delocalization in carbonyl compounds: a comparative study with the resonance modelChemical graph theory and n-center electron delocalization indices: a study on polycyclic aromatic hydrocarbonsDo 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)Bonding study in all-metal clusters containing Al4 unitsDoes a stabilising interaction favouring the Z,Z configuration of -S-N=S=N-S- systems exist?Aromaticity in spin-polarized systems: can rings be simultaneously alpha aromatic and beta antiaromatic?Hartree-Fock energy partitioning in terms of Hirshfeld atomsHow does aromaticity rule the thermodynamic stability of hydroporphyrins?Anion-π aromatic neutral tweezers complexes: are they stable in polar solvents?Chemical reactivity in the framework of pair density functional theoriesTheoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine caseElectron Density Based Partitioning Scheme of Interaction EnergiesAnalyzing the electric response of molecular conductors using "electron deformation" orbitals and occupied-virtual electron transferRevisiting the Calculation of I/V Profiles in Molecular Junctions Using the Uncertainty PrincipleA computational study of the interaction of graphene structures with biomolecular unitsAssessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron CorrelationA 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
P50
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P50
description
investigador
@es
researcher
@en
wetenschapper
@nl
name
Marcos Mandado
@en
Marcos Mandado
@nl
type
label
Marcos Mandado
@en
Marcos Mandado
@nl
prefLabel
Marcos Mandado
@en
Marcos Mandado
@nl
P2456
P31
P496
0000-0001-9688-2658