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

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

Electron localization function at the correlated level

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

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

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

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

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

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

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

Two new constraints for the cumulant matrix