Browsing by Author "Matito i Gras, Eduard"
orcId Matito i Gras, Eduard​ researcherId Matito i Gras, Eduard​ scopusId Matito i Gras, Eduard​ ​

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

Electron localization function at the correlated level

Erratum: "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization" [J. Chem Phys. 122, 014109 (2005)]

Aromaticity measures from Fuzzy-atom Bond Orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes

Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity

Thesis open access ​

​

Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)

The vibrational auto-adjusting perturbation theory

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Thesis open access ​

​

Understanding conjugation and hyperconjugation from electronic delocalization measures

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecule

Toward a Unique Definition of the Local Spin

Local spins: improved Hilbert-space analysis

The three-electron harmonium atom: The lowest-energy doublet and quadruplet states

Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core

Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects

Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches

New approximation to the third-order density: application to the calculation of correlated multicenter indices

Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom

Two new constraints for the cumulant matrix