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Structure and stability of the X3- systems (X = fluoride, chloride, bromide, iodide) and their interaction with cations
The molecular and electronic structure of the trihalide anions as well as their relative stability toward dissociation into a halogen molecule and a halide ion has been studied by full ab initio andExpand
The C–H⋯π bonds: strength, identification, and hydrogen-bonded nature: a theoretical study
Abstract Using the MP2 method and, in some cases, a basis set-up to aug-cc-pVTZ quality, the properties of C–H⋯π bonds have been investigated in model dimers. Their strength goes from 0.55 up to 2.5Expand
Structure of the First Solvation Shell of the Hydroxide Anion. A Model Study Using OH-(H2O)n (n = 4, 5, 6, 7, 11, 17) Clusters
The optimum structure of the OH-(H2O)n (n = 4, 5) anionic clusters is studied in a systematic way to locate all its minimum energy conformations. The Becke−Lee−Yang−Parr (BLYP) methodology and theExpand
DFT studies of the interactions of a graphene layer with small water aggregates.
We have investigated the structure, adsorption, electronic states, and charge transfer of small water aggregates on the surface of a graphene layer using density functional theory. Our calculationsExpand
Dissociative Adsorption and Aggregation of Water on the Fe(100) Surface: A DFT Study
Aggregation, molecular adsorption, and dissociation of water on the Fe(100) surface were investigated using spin-polarized density functional calculations. The preferential sites for H2O, HO, O, andExpand
Comparative analysis of the multicenter, long bond in [TCNE]*- and phenalenyl radical dimers: a unified description of multicenter, long bonds.
The nature of the multicenter, long bond in neutral phenalenyl dimers is analyzed in detail and compared to the multicenter, long bond in [TCNE](2)(2-). These dimers are prototypes of multicenter,Expand
Tunneling versus hopping in mixed-valence oligo-p-phenylenevinylene polychlorinated bis(triphenylmethyl) radical anions.
Radical anions 1(-•)-5(-•), showing different lengths and incorporating up to five p-phenylenevinylene (PPV) bridges between two polychlorinated triphenylmethyl units, have been prepared by chemicalExpand
Origin of the magnetic bistability in molecule-based magnets: a first-principles bottom-up study of the TTTA crystal.
The magnetic bistability present in some molecule-based magnets is investigated theoretically at the microscopic level using the purely organic system TTTA (1,3,5-trithia-2,4,6-triazapentalenyl). TheExpand
A theoretical investigation of defects in a boron nitride monolayer.
We have investigated, using first-principles calculations, the energetic stability and structural properties of antisites, vacancies and substitutional carbon defects in a boron nitride monolayer. WeExpand
The origin of the two‐electron/four‐centers CC bond in π‐TCNE22− dimers: Electrostatic or dispersion?
The structure and stability of the π‐TCNE22− dimers in K2TCNE2 aggregates is revisited trying to find if the origin of their two‐electron/four‐centers CC bond are the electrostatic K+‐ TCNE− interactions or the dispersion interactions between the anions. Expand