Lista de obras - Eduard Matito - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2011

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

artículo científico publicado en 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)

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2013

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

artículo científico publicado en 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†

artículo científico publicado en 2006

Calculation of local spins for correlated wave functions

artículo científico publicado en 2010

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

artículo científico publicado en 2019

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

artículo científico publicado en 2022

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

artículo científico publicado en 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

artículo científico publicado en 2005

Comprehensive benchmarking of density matrix functional approximations.

artículo científico publicado en 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

artículo científico publicado en 2016

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

artículo científico publicado en 2006

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

artículo científico publicado en 2011

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

artículo científico publicado en 2010

Electron correlation effects in third-order densities

artículo científico publicado en 2017

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

artículo científico publicado en 2006

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

artículo científico publicado en 2007

Electron-Pair Distribution in Chemical Bond Formation

artículo científico publicado en 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

artículo científico publicado en 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?

artículo científico publicado en 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.

artículo científico publicado en 2017

Local spins: improved Hilbert-space analysis

artículo científico publicado en 2012

Metalloaromaticity

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

artículo científico publicado el 18 de septiembre de 2012

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

artículo científico publicado en 2014

New Link between Conceptual Density Functional Theory and Electron Delocalization ⬇️

artículo científico publicado el 11 de mayo de 2011

New Solids Based on B12N12Fullerenes

New electron delocalization tools to describe the aromaticity in porphyrinoids.

artículo científico publicado en 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

artículo científico publicado en 2012

On the existence and characterization of molecular electrides

artículo científico publicado en 2015

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

artículo científico publicado en 2008

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

artículo científico publicado en 2018

Partition of optical properties into orbital contributions

artículo científico publicado en 2019

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

artículo científico publicado en 2010

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2007

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

artículo científico publicado en 2010

Quantifying aromaticity with electron delocalisation measures

artículo científico

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

artículo científico publicado en 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)

artículo científico publicado en 2010

Singling Out Dynamic and Nondynamic Correlation

artículo científico publicado en 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

artículo científico publicado en 2017

The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2012

Transition-Metal π-Ligation of a Tetrahalodiborane

artículo científico publicado en 2017

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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 21 de septiembre de 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.

artículo científico publicado en 2009

Lista de obras de 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

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

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

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

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

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

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)

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

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

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

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

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

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

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†

Calculation of local spins for correlated wave functions

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

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

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

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

Comprehensive benchmarking of density matrix functional approximations.

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

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

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

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

Electron correlation effects in third-order densities

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

Electron delocalization and aromaticity measures within the Hückel molecular orbital method

Electron localization function at the correlated level

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

Electron-Pair Distribution in Chemical Bond Formation

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

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

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

H4: A challenging system for natural orbital functional approximations

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

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

Local Descriptors of Dynamic and Nondynamic Correlation.

Local spins: improved Hilbert-space analysis

Metalloaromaticity

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

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

New Link between Conceptual Density Functional Theory and Electron Delocalization ⬇️

New Solids Based on B12N12Fullerenes

New electron delocalization tools to describe the aromaticity in porphyrinoids.

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

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

On the existence and characterization of molecular electrides

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

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

Partition of optical properties into orbital contributions

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

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

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

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

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

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

Quantifying aromaticity with electron delocalisation measures

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

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

Singling Out Dynamic and Nondynamic Correlation

The Coulomb Hole of the Ne Atom

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

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

The aromaticity of dicupra[10]annulenes

The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

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