Search filters

Authors whose works are in public domain in at least one jurisdiction

List of works by Eduard Matito

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

A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity

article by Ferran Feixas et al published 18 March 2010 in Journal of Chemical Theory and Computation

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

scientific article published on 01 April 2009

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

scientific article published on 22 May 2020

A theoretical study of the aromaticity in neutral and anionic borole compounds

scientific article published on 01 April 2015

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity

scientific article published on 23 June 2011

All-metal σ-antiaromaticity in dimeric cluster anion {[CuGe9Mes]2}4

scientific article published on 13 May 2020

An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity

Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

scientific article published on 01 October 2006

Analysis of Hückel’s [4n+ 2] Rule through Electronic Delocalization Measures†

scientific article published on 01 December 2008

Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide

scientific article published on 01 March 2010

Aromaticity Analysis by Means of the Quantum Theory of Atoms in Molecules

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

scientific article published on 01 April 2006

Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity

scientific article published on 21 April 2007

Benchmark Full Configuration Interaction Calculations on the Lowest-Energy (2)P and (4)P States of the Three-Electron Harmonium Atom

scientific article published on 9 March 2011

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

scientific article

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

scientific article published in July 2014

Bond centred functions in relativistic and non-relativistic calculations for diatomics

Bonding description of the Harpoon mechanism ⬇️

Bonding in Methylalkalimetals (CH3M)n(M = Li, Na, K;n= 1, 4). Agreement and Divergences between AIM and ELF Analyses†

scientific article published on 01 April 2006

Calculation of local spins for correlated wave functions

scientific article published on 02 August 2010

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

scientific article published on 31 May 2019

Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

scientific article published on 26 January 2022

Comment on the “Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues”

scientific article published on 01 April 2005

Comment to ‘A new population analysis: Dipole-moment-conserving charge-set’ by H. Sato, S. Skaki [Chem. Phys. Lett. 434 (2007) 165]

Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

scientific article published on 01 November 2005

Comprehensive benchmarking of density matrix functional approximations.

scientific article published on 23 August 2017

Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)

Cycloreversion of the CO2 trimer: a paradigmatic pseudopericyclic [2 + 2 + 2] cycloaddition reaction

scientific article

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

scientific article published on 01 January 2006

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

scientific article published on 4 March 2011

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

scientific article published on 23 August 2010

Electron correlation effects in third-order densities

scientific article

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

scientific article published on 03 November 2011

Electron delocalization and aromaticity measures within the Hückel molecular orbital method

Electron localization function at the correlated level

scientific article published on 01 July 2006

Electron sharing indexes at the correlated level. Application to aromaticity calculations

scientific article published on 01 January 2007

Electron-Pair Distribution in Chemical Bond Formation

scientific article published on 30 January 2018

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

scholarly article published in Journal of Chemical Physics

Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches

Exploring the Relation Between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers

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

scientific article published on 2 April 2014

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

H4: A challenging system for natural orbital functional approximations

scientific article published on 01 October 2015

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

scientific article published in 2022

How do the Hückel and Baird Rules Fade away in Annulenes?

scientific article published on 07 February 2020

Local Descriptors of Dynamic and Nondynamic Correlation.

scientific article published on 18 May 2017

Local spins: improved Hilbert-space analysis

scientific article published on 10 October 2012

Metalloaromaticity

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

scientific article published on September 18, 2012

New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices

scientific article published in August 2014

New Link between Conceptual Density Functional Theory and Electron Delocalization ⬇️

scientific article published on May 11, 2011

New Solids Based on B12N12Fullerenes

New electron delocalization tools to describe the aromaticity in porphyrinoids.

scientific article published on 11 January 2018

Note: The weak-correlation limit of the three-electron harmonium atom

scientific article published on 01 March 2011

Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds

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

scientific article published on 20 January 2012

On the existence and characterization of molecular electrides

scientific article published in March 2015

On the performance of some aromaticity indices: A critical assessment using a test set

scientific article published on 01 July 2008

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2.

scientific article published on 20 March 2018

Partition of optical properties into orbital contributions

scientific article published on 01 July 2019

Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

scientific article published on 18 May 2010

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

scientific article published on 27 August 2010

Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines

scientific article published on 17 July 2020

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

scientific article published on 23 July 2012

Properties of Aromaticity Indices Based on the One-Electron Density Matrix†

scientific article published on 21 June 2007

Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species

scientific article

Quantifying aromaticity with electron delocalisation measures

scientific article published on 10 April 2015

Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms ⬇️

scientific article published on 01 December 2015

Scalar and Spin−Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122− Spherenes (E = Ge, Sn, Pb)

scientific article published on 01 September 2010

Singling Out Dynamic and Nondynamic Correlation

scientific article published on 05 July 2019

The Coulomb Hole of the Ne Atom

scientific article published on 21 February 2019

The Electronic Structure of the Al3−Anion: Is it Aromatic?

scientific article published on 05 June 2015

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

scientific article published on 01 January 2005

The aromaticity of dicupra[10]annulenes

scientific article published on 28 March 2017

The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

scientific article published on 01 September 2018

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

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

scientific article published in May 2012

The vibrational auto-adjusting perturbation theory

Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices

Toward a Unique Definition of the Local Spin

scientific article published on 16 March 2012

Transition-Metal π-Ligation of a Tetrahalodiborane

scientific article

Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

scientific article published on 01 December 2009

Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al–chelator interactions

scientific article published on 01 July 2018

Two new constraints for the cumulant matrix

scientific article published on 01 December 2014

Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures ⬇️

scientific article published on September 21, 2011

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

scientific article published on 01 October 2010

Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model.

scientific article published in July 2009

Übergangsmetall-π-Komplexierung eines Tetrahalogendiborans

Paulina is supported by:

About Paulina

Help