Eduard Matito

Ikerbasque Research Professor, DIPC

Ikerbasque Research Professor at UPV/EHU - DIPC.

Research line:

Theoretical and Computational Chemistry.

European Young Chemist Award (2014) and Marcial Moreno Mañas Lectureship (RSEQ, 2015) finalist.

Previous research experience in Denmark (Aarhus University) and Poland (University of Szczecin).

Doctor in Chemistry (2006) at Universitat de Girona (Spain).

2024

Article / All-Purpose Measure of Electron Correlation for Multireference Diagnostics

Journal of Chemical Theory and Computation

Xu, X.; Soriano-Agueda, L.; López, X.; Ramos-Cordoba, E.; Matito, E.

2023

Article / Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins

Chemistry - A European Journal

Casademont-Reig, I.; Woller, T.; García, V.; Contreras-García, J.; Tiznado, W.; Torrent-Sucarrat, M.; Matito, E.; Alonso, M.

Article / Triplet conformation in chromophore-fused cyclooctatetraene dyes

Journal of Materials Chemistry C

Paul, S.; Kitakado, H.; Suga, K.; Kotani, R.; Dey, N.; Venkatramani, R.; Matito, E.; Saito, S.; Dasgupta, J.

Article / Electric-field induced second harmonic generation responses of push-pull polyenic dyes: experimental and theoretical characterizations

Physical Chemistry Chemical Physics

Naim, C.; Vangheluwe, R.; Ledoux-Rak, I.; Champagne, B.; Tonnelé, C.; Blanchard-Desce, M.; Matito, E.; Castet, F.

Article / Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?

Journal of Chemical Theory and Computation

Naim, C.; Besalú-Sala, P.; Zaleśny, R.; Luis, J.M.; Castet, F.; Matito, E.

Article / Aufbau principle and singlet-triplet gap in spherical Hooke atoms

International Journal of Quantum Chemistry

Telleria-Allika, X.; Ugalde, J.M.; Matito, E.; Ramos-Cordoba, E.; Rodríguez-Mayorga, M.; Lopez, X.

Article / Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Physical Chemistry Chemical Physics

Sitkiewicz, S.P.; Matito, E.; Luis, J.M.; Zaleśny, R.

2022

Article / Three-center Electron Sharing Indices (3c-ESI) as a Tool to Differentiate among (An)agostic Interactions and Hydrogen Bonds in Transition Metal Complexes

Phys. Chem. Chem. Phys.

García-Rodeja Y., Feixas F., Matito E., Solà M

Article / Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes

Physical Chemistry Chemical Physics

García-Rodeja, Y.; Feixas, F.; Matito, E.; Solà, M.

Article / Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene

Physical Chemistry Chemical Physics

Hillers-Bendtsen, A.E.; Kjeldal, F.Ø.; Ree, N.; Matito, E.; Mikkelsen, K.V.

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

Journal of Physical Chemistry Letters

Sitkiewicz, S.P.; Zaleśny, R.; Ramos-Cordoba, E.; Luis, J.M.; Matito, E.

Article / Natural range separation of the Coulomb hole

Journal of Chemical Physics

Via-Nadal, M.; Rodriguez-Mayorga, M.; Ramos-Cordoba, E.; Matito, E.

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

Journal of Chemical Theory and Computation

Chołuj, M.; Alam, M.M.; Beerepoot, M.T.P.; Sitkiewicz, S.P.; Matito, E.; Ruud, K.; Zaleśny, R.

Letter / Reply to the Correspondence on “How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring”**

Angewandte Chemie - International Edition

Casademont-Reig, I.; Soriano-Agueda, L.; Ramos-Cordoba, E.; Torrent-Sucarrat, M.; Matito, E.

2021

Chapter / Aromaticity descriptors based on electron delocalization.

Aromaticity, Modern Computational Methods and Applications

Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.

Article / Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds**

Angewandte Chemie - International Edition

Escayola, S.; Tonnelé, C.; Matito, E.; Poater, A.; Ottosson, H.; Solà, M.; Casanova, D.

Article / How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**

Angewandte Chemie - International Edition

Casademont-Reig, I.; Guerrero-Avilés, R.; Ramos-Cordoba, E.; Torrent-Sucarrat, M.; Matito, E.

Article / Impact of van der Waals interactions on the structural and nonlinear optical properties of azobenzene switches

Physical Chemistry Chemical Physics

Naim, C.; Castet, F.; Matito, E.

Article / How Many Electrons Does a Molecular Electride Hold?

Journal of Physical Chemistry A

Sitkiewicz, S.P.; Ramos-Cordoba, E.; Luis, J.M.; Matito, E.

2020

Article / New Density Functional for the Calculation of Second Hyperpolarizabilities.

Rev. Soc. Cat. Quim.

Besalú-Sala P., Salvador P., Matito E., Luis J.M.

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

Molecules

Casademont-Reig, I.; Ramos-Cordoba, E.; Torrent-Sucarrat, M.; Matito, E.

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

Physical Chemistry Chemical Physics

Lescos, L.; Sitkiewicz, S.P.; Beaujean, P.; Blanchard-Desce, M.; Champagne, B.; Matito, E.; Castet, F.

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

Chemical Communications

Wang, Z.C.; Tkachenko, N.V.; Qiao, L.; Matito, E.; Matito, E.; Muñoz-Castro, A.; Boldyrev, A.I.; Sun, Z.M.

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

Physical Chemistry Chemical Physics

Besalú-Sala, P.; Sitkiewicz, S.P.; Salvador, P.; Matito, E.; Luis, J.M.

2019

Article / Nine Questions in Energy Decomposition Analysis.

J. Comput. Chem.

Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó?Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras?García, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar?Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito,

Article / Nine questions on energy decomposition analysis

Journal of Computational Chemistry

Andrés, J.; Ayers, P.W.; Boto, R.A.; Carbó-Dorca, R.; Chermette, H.; Cioslowski, J.; Contreras-García, J.; Cooper, D.L.; Frenking, G.; Gatti, C.; Heidar-Zadeh, F.; Joubert, L.; Martín Pendás, Á.; Matito, E.; Mayer, I.; Misquitta, A.J.; Mo, Y.; Pilmé, J.; Popelier, P.L.A.; Rahm, M.; Ramos-Cordoba, E.; Salvador, P.; Schwarz, W.H.E.; Shahbazian, S.; Silvi, B.; Solà, M.; Szalewicz, K.; Tognetti, V.; Weinhold, F.; Zins, É.L.

Article / Singling Out Dynamic and Nondynamic Correlation

Journal of Physical Chemistry Letters

Via-Nadal, M.; Rodríguez-Mayorga, M.; Ramos-Cordoba, E.; Matito, E.

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

Journal of Chemical Theory and Computation

Zaleśny, R.; Medved, M.; Sitkiewicz, S.P.; Matito, E.; Luis, J.M.

Article / The Coulomb Hole of the Ne Atom

ChemistryOpen

Rodríguez-Mayorga, M.; Ramos-Cordoba, E.; Lopez, X.; Solà, M.; Ugalde, J.M.; Matito, E.

Article / Partition of optical properties into orbital contributions

Physical Chemistry Chemical Physics

Sitkiewicz, S.P.; Rodríguez-Mayorga, M.; Luis, J.M.; Matito, E.

2018

Article / New electron delocalization tools to describe the aromaticity in porphyrinoids

Physical Chemistry Chemical Physics

Casademont-Reig, I.; Woller, T.; Contreras-García, J.; Alonso, M.; Torrent-Sucarrat, M.; Matito, E.

Article / Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

Chemistry - A European Journal

El Bakouri, O.; Postils, V.; Garcia-Borràs, M.; Duran, M.; Luis, J.M.; Calvello, S.; Soncini, A.; Matito, E.; Feixas, F.; Solà, M.

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

Journal of Chemical Theory and Computation

Fortenberry, R.C.; Novak, C.M.; Layfield, J.P.; Matito, E.; Lee, T.J.

Article / Electron-Pair Distribution in Chemical Bond Formation

Journal of Physical Chemistry A

Rodríguez-Mayorga, M.; Via-Nadal, M.; Solà, M.; Ugalde, J.M.; Lopez, X.; Matito, E.

Article / Transition-Metal π-Ligation of a Tetrahalodiborane

Angewandte Chemie - International Edition

Braunschweig, H.; Dewhurst, R.D.; Jiménez-Halla, J.O.C.; Matito, E.; Muessig, J.H.

Article / The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

Physical Chemistry Chemical Physics

Duong, L.V.; Matito, E.; Solà, M.; Behzadi, H.; Momeni, M.J.; Nguyen, M.T.

Article / Tuning the affinity of catechols and salicylic acids towards Al(III): Characterization of Al-chelator interactions

Dalton Transactions

Dalla Torre, G.; Mujika, J.I.; Formoso, E.; Matito, E.; Ramos, M.J.; Lopez, X.

2017

Article / Comprehensive benchmarking of density matrix functional approximations

Physical Chemistry Chemical Physics

Rodríguez-Mayorga, M.; Ramos-Cordoba, E.; Via-Nadal, M.; Piris, M.; Matito, E.

Article / Exploring the Relation between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers

Journal of Physical Chemistry C

García-Fernández, C.; Sierda, E.; Abadía, M.; Bugenhagen, B.; Prosenc, M.H.; Wiesendanger, R.; Bazarnik, M.; Ortega, J.E.; Brede, J.; Matito, E.; Arnau, A.

Article / Salient signature of van der Waals interactions

Physical Review A

Via-Nadal, M.; Rodríguez-Mayorga, M.; Matito, E.

Article / Local Descriptors of Dynamic and Nondynamic Correlation

Journal of Chemical Theory and Computation

Ramos-Cordoba, E.; Matito, E.

Article / Electron correlation effects in third-order densities

Physical Chemistry Chemical Physics

Rodriguez-Mayorga, M.; Ramos-Cordoba, E.; Feixas, F.; Matito, E.

Article / The aromaticity of dicupra[10]annulenes

Physical Chemistry Chemical Physics

Grande-Aztatzi, R.; Mercero, J.M.; Matito, E.; Frenking, G.; Ugalde, J.M.

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

Organic and Biomolecular Chemistry

Villar López, R.; Nieto Faza, O.; Matito, E.; López, C.S.

2016

Article / All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions

Angew. Chem. Int. Ed.

Min X., Popov I.A., Pan F.-X., Li L.-J., Matito E., Sun Z.-M., Wang L.-S., Boldyrev A.I.

Article / Peculiar All-Metal ?-Aromaticity of [Au2Sb16]4? Anion in Solid State.

Angew. Chem. Int. Ed.

Popov I.A., Pan F.-X., You X.R., Li L.-J., Matito E., Sun Z.-.M., Liu C., Zhai H.-J. Boldyrev A.I.

Article / Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

Theoretical Chemistry Accounts

Matito, E.; Casanova, D.; Lopez, X.; Ugalde, J.M.

Article / Peculiar All-Metal σ-Aromaticity of the [Au2Sb16]4−Anion in the Solid State

Angewandte Chemie - International Edition

Popov, I.A.; Pan, F.X.; You, X.R.; Li, L.J.; Matito, E.; Liu, C.; Zhai, H.J.; Sun, Z.M.; Boldyrev, A.I.

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

Theoretical Chemistry Accounts

Ruiz, I.; Matito, E.; Holguín-Gallego, F.J.; Francisco, E.; Martín Pendás, Á.; Rocha-Rinza, T.

Article / The electron-pair density distribution of the 1,3πu excited states of H2

Canadian Journal of Chemistry

Mercero, J.M.; Rodríguez-Mayorga, M.; Matito, E.; Lopez, X.; Ugalde, J.M.

Article / All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions

Angewandte Chemie - International Edition

Min, X.; Popov, I.A.; Pan, F.X.; Li, L.J.; Matito, E.; Sun, Z.M.; Wang, L.S.; Boldyrev, A.I.

Article / Bonding description of the Harpoon mechanism

Molecular Physics

Rodríguez-Mayorga, M.; Ramos-Cordoba, E.; Salvador, P.; Solà, M.; Matito, E.

Article / Separation of dynamic and nondynamic correlation

Physical Chemistry Chemical Physics

Ramos-Cordoba, E.; Salvador, P.; Matito, E.

Article / An electronic aromaticity index for large rings

Physical Chemistry Chemical Physics

Matito, E.

2015

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

Journal of Chemical Physics

Cioslowski, J.; Piris, M.; Matito, E.

Article / H4: A challenging system for natural orbital functional approximations

Journal of Chemical Physics

Ramos-Cordoba, E.; Lopez, X.; Piris, M.; Matito, E.

Article / The Electronic Structure of the Al3- Anion: Is it Aromatic?

Chemistry - A European Journal

Mercero, J.M.; Matito, E.; Ruipérez, F.; Infante, I.; Lopez, X.; Ugalde, J.M.

Two Aspects of Electron Correlation: Multireference Diagnostics and London Dispersion Interactions

Universidad de País Vasco (UPV/EHU)

Xiang Xu - Finished

Insights into the Efficient Quantum Chemical Simulations of Nonlinear Optical Properties

Universidad de País Vasco (UPV/EHU)

Sebastian P. Sitkiewicz - Finished

Determination of Nobnlinear Optical Properties with Quantum Chemistry: from Benchmarks to Experimental Systems

Universidad de País Vasco (UPV/EHU) and Université de Bordeaux

Carmelo Naim - Finished

Computational study of Aromaticity and Porphyrinoid Systems and Photosensitizers from Chemical Bonding Descriptors

University of the Basque Country (UPV/EHU)

Irene Casademont - Finished

Electron Correlation in Density Matrices and Coulomb Holes

UPV/EHU

Mireia Via-Nadal - Finished

Reduced Density Matrices: Development and Chemical Applications

Univ. Girona

Mauricio Rodríguez Mayorga - Finished

2022

Development, Implementation, and Applications of the Intracule Pair Density

Universidad de País Vasco (UPV/EHU)

Evaluation of quantum-mechanical methods for the calculation of nonlinear optical properties by partitioning the properties into molecular orbitals

Universitat de Girona

2018

Analysis of Nondynamic Correlation in DFT

Univ. Pisa

2017

New orbital–based Partitioning of Nonlinear Optical Properties into Orbital Contributions – development, implementation and application

Univ. Valencia

2016

Computational Assessment of the Properties of a Cu-based familiy of Photosensitizers

University of Girona

2022

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2022

"Population Analysis, Bond Orders and Valences" within the new course “Chemical Concepts from Quantum Chemistry”. Vrije Univ. Brussels, Nov. 2022

2021

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2021

"Population Analysis, Bond Orders and Valences" within the new course “Chemical Concepts from Quantum Chemistry”. Vrije Univ. Brussels, Oct. 2021

2020

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2020

2019

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2019

2018

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2018

2017

Course: New tools for chemical bonding analysis. Master: MaCMoM Master Center: University of Girona (UdG) Credits: 2 ECTs

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2017

2016

Course: New tools for chemical bonding analysis. Master: MaCMoM Master Center: University of Girona (UdG) Credits: 2 ECTs

Introduction to the Analysis of Chemical Bonding and Aromaticity Current Topics in Theoretical Chemistry (CTTC) School. Place: Trujillo (Peru) Date: 24-Sep-2016

New Tools for Chemical Bonding Analysis (2 ECTS) as part of the Master in Advanced Catalysis and Molecular Modelling (MACMOM). Univ. Girona, Feb. 2016

2021

Invited talk | How aromatic are molecular nanorings? The case of a six-porphyrin nanoring.

IUPAC - Invited talk

Matito E., Casademont I., Ramos-Cordoba E., Torrent-Sucarrat M.

2020

Invited talk | Singling out Dynamic and Nondynamic Correlation

Total Energy 2020 - Invited talk

Matito E.

Invited talk | Does the Baird rule hold on expanded porphyrins?

CpiC 2010 - Invited talk

Matito E., Casademont-Reig I., Torrent-Sucarrat M.

2019

Invited talk | A salient signature of dispersion interactions

Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science - Invited talk

Matito E.

2018

Invited talk | Weak and Strong Correlation Contributions to the Coulomb Hole

255th ACS National Meeting and Exhibition - Invited talk

Matito E.

Invited talk | The Pair Density as a Source of Chemical Information

Sagamore 2018 (award lecture) - Invited talk

Matito E.

Invited talk | An Aromaticity Measure for Macrocycles

ESCB2 - Invited talk

Matito E.

Invited talk | An Aromaticity Measure for Macrocycles

Aromaticity 2018 - Invited talk

Matito E.

Oral presentation | DFT functional calibration from highly-accurate energies and densities at different correlation regimes

255th ACS National Meeting and Exhibition - Oral presentation

Matito E.

2017

Invited talk | Conjugation and Aromaticity in Large Circuits

International Conference on Chemical Bonding. ICCB-2017 - Invited talk

Matito E., Casademont I., Ramos-Cordoba E., Torrent-Sucarrat M.

Invited talk | Conjugation and Aromaticity in Large Circuits

Chemical Bonding in the 21st Century (CB2017) - Invited talk

Matito E., Casademont I., Ramos-Cordoba E., Torrent-Sucarrat M.

Oral presentation | DFT functional assessment from quasi-exact energies and densities at different correlation regimes

17th International Conference on Density-Functional Theory and its Applications (DFT 2017) - Oral presentation

Matito E.

2016

Conference organization | Current Topics in Theoretical Chemistry (CTTC)

Current Topics in Theoretical Chemistry (CTTC) Workshop - Conference organization

E. Matito

Invited talk | Characterization and Identification of Molecular Electrides

Solvay Workshop on - Invited talk

Matito E., Postils V., El-Bakouri O., Sitkiewicz S., Garcia-Borràs M., Contreras-Garcia J., Feixas F., Solà M., Luis J.M.

Invited talk | The Bonding Description of the Harpoon Mechanism.

ChemBond 2016 - Invited talk

Matito E., Rodriguez-Mayorga M., Solà M., Salvador P., Ramos-Cordoba E.

Invited talk | Benchmarking of 3-RDM approximations using the harmonium atom.

16th International Conference Computational and Mathematical Methods in Science and Engineering - Invited talk

Matito E., Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F.

Invited talk | Bonding Description of the Harpoon Effect

ISTCP-2016 - Invited talk

Matito E., Rodriguez-Mayorga M., Solà M., Salvador P., Ramos-Cordoba E.

Invited talk | Electron Correlation Measures in Method Development.

Transborder Theoretical Chemistry Days - Invited talk

Matito E.