Research Prof. Eduard Matito

@article{chuiko-2026-toward-more-accurate-natural,
  title = {Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions},
  author = {Valerii Chuiko and Paul W. Ayers and Eduard Matito},
  journal = {The Journal of Chemical Physics},
  year = {2026},
  volume = {165},
  number = {5},
  pages = {054105},
  doi = {10.1063/5.0326054},
  url = {https://doi.org/10.1063/5.0326054},
}

@article{cioslowski-2026-refractory-to-improvement-a,
  title = {Refractory to Improvement: A Cautionary Tale of Two-Electron
Densities Computed with One-Electron Basis Sets and of Their Employment
in Quantum-Chemical Formalisms},
  author = {Jerzy Cioslowski and Javier Domin and Eduard Matito},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  number = {15},
  pages = {7609-7623},
  doi = {10.1021/acs.jctc.6c00413},
  url = {https://doi.org/10.1021/acs.jctc.6c00413},
}

@article{10-1039-d5sc09067a,
  title = {Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H 3 +},
  author = {Josene M. Toldo and Jakob K. Staab and Eduard Matito and Cina Foroutan-Nejad and Henrik Ottosson},
  journal = {Chem. Sci.},
  year = {2026},
  volume = {17},
  number = {10},
  pages = {5029--5037},
  doi = {10.1039/d5sc09067a},
  url = {https://doi.org/10.1039/d5sc09067a},
}

@article{ding-2026-chemical-bonding-concepts-emerge,
  title = {Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals},
  author = {Lexin Ding and Eduard Matito and Christian Schilling},
  journal = {Nature Communications},
  year = {2026},
  volume = {17},
  number = {1},
  pages = {4732},
  doi = {10.1038/s41467-026-73527-w},
  url = {https://doi.org/10.1038/s41467-026-73527-w},
}

@article{10-1002-cphc-202400713,
  title = {The Aromaticity of Osmapentalenes Derivatives – An Analysis Based on Electron‐Delocalization Indices},
  author = {Rafael Grande‐Aztazi and Eduard Matito and Jesus M. Ugalde and Jose M. Mercero},
  journal = {ChemPhysChem},
  year = {2025},
  volume = {26},
  number = {3},
  doi = {10.1002/cphc.202400713},
  url = {https://doi.org/10.1002/cphc.202400713},
}

@article{10-1039-d5sc02644j,
  title = {Isolable monoatomic monovalent bismuth complexes with a redox non-innocent bis-silylenyl carborane ligand},
  author = {Jian Xu and Shenglai Yao and Veronica Postils and Eduard Matito and Christian Lorent and Matthias Driess},
  journal = {CHEMICAL SCIENCE},
  year = {2025},
  volume = {16},
  number = {24},
  pages = {10826-10832},
  doi = {10.1039/d5sc02644j},
  url = {https://doi.org/10.1039/d5sc02644j},
}

@article{10-1063-5-0250636,
  title = {How many distinct and reliable multireference diagnostics are there?},
  author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito},
  journal = {The Journal of Chemical Physics},
  year = {2025},
  volume = {162},
  number = {12},
  doi = {10.1063/5.0250636},
  url = {https://doi.org/10.1063/5.0250636},
}

@article{10-1021-acs-jctc-5c01167,
  title = {Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory (CD-SCS-MP2)},
  author = {A. Paulau and L. Soriano-Agueda and E. Matito},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2025},
  volume = {21},
  number = {19},
  pages = {9601-9611},
  doi = {10.1021/acs.jctc.5c01167},
  url = {https://doi.org/10.1021/acs.jctc.5c01167},
}

@article{10-1039-d4cp00484a,
  title = {Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects},
  author = {Sílvia Escayola and Elisa Jimenez-Izal and Eduard Matito and Jesus M. Ugalde and Rafael Grande-Aztatzi and Jose M. Mercero},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {16},
  pages = {12619--12627},
  doi = {10.1039/d4cp00484a},
  url = {https://doi.org/10.1039/d4cp00484a},
}

@article{10-1021-acs-joc-3c02485,
  title = {Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study},
  author = {Mesias Orozco-Ic and Luis Soriano-Agueda and Silvia Escayola and Dage Sundholm and Gabriel Merino and Eduard Matito},
  journal = {JOURNAL OF ORGANIC CHEMISTRY},
  year = {2024},
  volume = {89},
  number = {4},
  pages = {2459-2466},
  doi = {10.1021/acs.joc.3c02485},
  url = {https://doi.org/10.1021/acs.joc.3c02485},
}

@article{10-1021-acs-jctc-3c01339,
  title = {Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?},
  author = {Sebastian P. Sitkiewicz and Ruben R. Ferradas and Eloy Ramos-Cordoba and Robert Zalesny and Eduard Matito and Josep M. Luis},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {8},
  pages = {3144-3153},
  doi = {10.1021/acs.jctc.3c01339},
  url = {https://doi.org/10.1021/acs.jctc.3c01339},
}

@article{10-1021-acs-inorgchem-4c03139,
  title = {From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV-Vis Absorption Spectra},
  author = {Silva Escayola and Jorge Labella and Dariusz W. Szczepanik and Albert Poater and Tomas Torres and Miquel Sola and Eduard Matito},
  journal = {INORGANIC CHEMISTRY},
  year = {2024},
  volume = {63},
  number = {39},
  pages = {18251-18262},
  doi = {10.1021/acs.inorgchem.4c03139},
  url = {https://doi.org/10.1021/acs.inorgchem.4c03139},
}

@article{10-1039-d4sc02269f,
  title = {Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments},
  author = {Mesias Orozco-Ic and Luis Soriano-Agueda and Dage Sundholm and Eduard Matito and Gabriel Merino},
  journal = {CHEMICAL SCIENCE},
  year = {2024},
  volume = {15},
  number = {32},
  pages = {12906-12921},
  doi = {10.1039/d4sc02269f},
  url = {https://doi.org/10.1039/d4sc02269f},
}

@article{10-1002-chem-202401282,
  title = {Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert-Space?},
  author = {Joan Grebol-Tomas and Eduard Matito and Pedro Salvador},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2024},
  volume = {30},
  number = {44},
  doi = {10.1002/chem.202401282},
  url = {https://doi.org/10.1002/chem.202401282},
}

@article{10-1039-d3tc02151c,
  title = {Triplet conformation in chromophore-fused cyclooctatetraene dyes},
  author = {Sunandita Paul and Hidetsugu Kitakado and Kensuke Suga and Ryota Kotani and Nilanjan Dey and Ravindra Venkatramani and Eduard Matito and Shohei Saito and Jyotishman Dasgupta},
  journal = {JOURNAL OF MATERIALS CHEMISTRY C},
  year = {2023},
  volume = {11},
  number = {36},
  pages = {12243-12253},
  doi = {10.1039/d3tc02151c},
  url = {https://doi.org/10.1039/d3tc02151c},
}

@article{10-1002-chem-202202264,
  title = {Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins},
  author = {Irene Casademont-Reig and Tatiana Woller and Victor Garcia and Julia Contreras-Garcia and William Tiznado and Miquel Torrent-Sucarrat and Eduard Matito and Mercedes Alonso},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2023},
  volume = {29},
  number = {6},
  doi = {10.1002/chem.202202264},
  url = {https://doi.org/10.1002/chem.202202264},
}

@article{10-1039-d3cp04276f,
  title = {Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment},
  author = {Sebastian P. Sitkiewicz and Eduard Matito and Josep M. Luis and Robert Zalesny},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2023},
  volume = {25},
  number = {44},
  pages = {30193-30197},
  doi = {10.1039/d3cp04276f},
  url = {https://doi.org/10.1039/d3cp04276f},
}

@article{10-1039-d3cp00750b,
  title = {Electric-field induced second harmonic generation responses of push-pull polyenic dyes: experimental and theoretical characterizations},
  author = {Carmelo Naim and Raphael Vangheluwe and Isabelle Ledoux-Rak and Benoit Champagne and Claire Tonnele and Mireille Blanchard-Desce and Eduard Matito and Frederic Castet},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2023},
  volume = {25},
  number = {20},
  pages = {13978-13988},
  doi = {10.1039/d3cp00750b},
  url = {https://doi.org/10.1039/d3cp00750b},
}

@article{10-1002-qua-27019,
  title = {Aufbau principle and singlet-triplet gap in spherical Hooke atoms},
  author = {X. Telleria-Allika and J. M. Ugalde and E. Matito and E. Ramos-Cordoba and M. Rodriuez-Mayorga and X. Lopez},
  journal = {International Journal of Quantum Chemistry},
  year = {2023},
  volume = {123},
  number = {3},
  doi = {10.1002/qua.27019},
  url = {https://doi.org/10.1002/qua.27019},
}

@article{10-1021-acs-jctc-2c01212,
  title = {Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?},
  author = {Carmelo Naim and Pau Besalu-Sala and Robert Zalesny and Josep M. Luis and Frederic Castet and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2023},
  volume = {19},
  number = {6},
  pages = {1753-1764},
  doi = {10.1021/acs.jctc.2c01212},
  url = {https://doi.org/10.1021/acs.jctc.2c01212},
}

@article{10-1021-acs-jctc-3c01073,
  title = {All-Purpose Measure of Electron Correlation for Multireference Diagnostics},
  author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito and Matito, Eduard and Ramos-Cordoba, Eloy and Salvador, Pedro},
  journal = {J. Chem. Theory Comput.},
  year = {2023},
  volume = {20},
  number = {2},
  pages = {721--727},
  doi = {10.1021/acs.jctc.3c01073},
  url = {https://doi.org/10.1021/acs.jctc.3c01073},
}

@article{10-1039-d2cp05221k,
  title = {Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes},
  author = {Yago Garcia-Rodeja Navarro and Ferran Feixas and Eduard Matito and Miquel Sola},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2022},
  volume = {24},
  number = {48},
  pages = {29333-29337},
  doi = {10.1039/d2cp05221k},
  url = {https://doi.org/10.1039/d2cp05221k},
}

@article{10-1002-anie-202206836,
  title = {Reply to the Correspondence on ``How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring''},
  author = {Irene Casademont-Reig and Luis Soriano-Agueda and Eloy Ramos-Cordoba and Miquel Torrent-Sucarrat and Eduard Matito},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2022},
  volume = {61},
  number = {36},
  doi = {10.1002/anie.202206836},
  url = {https://doi.org/10.1002/anie.202206836},
}

@article{10-1063-5-0085284,
  title = {Natural range separation of the Coulomb hole},
  author = {Mireia Via-Nadal and Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2022},
  volume = {156},
  number = {18},
  doi = {10.1063/5.0085284},
  url = {https://doi.org/10.1063/5.0085284},
}

@article{10-1021-acs-jpclett-2c01278,
  title = {How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?},
  author = {Sebastian P. Sitkiewicz and Robert Zalesny and Eloy Ramos-Cordoba and Josep M. Luis and Eduard Matito},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2022},
  volume = {13},
  number = {25},
  pages = {5963-5968},
  doi = {10.1021/acs.jpclett.2c01278},
  url = {https://doi.org/10.1021/acs.jpclett.2c01278},
}

@article{10-1039-d2cp02706b,
  title = {Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene},
  author = {Andreas Erbs Hillers-Bendtsen and Frederik Orsted Kjeldal and Nicolai Ree and Eduard Matito and Kurt V. Mikkelsen},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2022},
  volume = {24},
  number = {47},
  pages = {28934-28943},
  doi = {10.1039/d2cp02706b},
  url = {https://doi.org/10.1039/d2cp02706b},
}

@article{10-1021-acs-jctc-1c01056,
  title = {Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations},
  author = {Marta Choluj and Md Mehboob Alam and Maarten T. P. Beerepoot and Sebastian P. Sitkiewicz and Eduard Matito and Kenneth Ruud and Robert Zalesny},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2022},
  volume = {18},
  number = {2},
  pages = {1046-1060},
  doi = {10.1021/acs.jctc.1c01056},
  url = {https://doi.org/10.1021/acs.jctc.1c01056},
}

@article{10-1039-d1cp02500g,
  title = {Impact of van der Waals interactions on the structural and nonlinear optical properties of azobenzene switches},
  author = {Carmelo Naim and Frederic Castet and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2021},
  volume = {23},
  number = {37},
  pages = {21227-21239},
  doi = {10.1039/d1cp02500g},
  url = {https://doi.org/10.1039/d1cp02500g},
}

@article{10-1021-acs-jpca-1c02760,
  title = {How Many Electrons Does a Molecular Electride Hold?},
  author = {Sebastian P. Sitkiewicz and Eloy Ramos-Cordoba and Josep M. Luis and Eduard Matito},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2021},
  volume = {125},
  number = {22},
  pages = {4819-4835},
  doi = {10.1021/acs.jpca.1c02760},
  url = {https://doi.org/10.1021/acs.jpca.1c02760},
}

@article{10-1002-anie-202108997,
  title = {How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**},
  author = {Irene Casademont-Reig and Raul Guerrero-Aviles and Eloy Ramos-Cordoba and Miquel Torrent-Sucarrat and Eduard Matito},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2021},
  volume = {60},
  number = {45},
  pages = {24080-24088},
  doi = {10.1002/anie.202108997},
  url = {https://doi.org/10.1002/anie.202108997},
}

@article{10-1002-anie-202100261,
  title = {Guidelines for Tuning the Excited State Huckel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds**},
  author = {Silvia Escayola and Claire Tonnele and Eduard Matito and Albert Poater and Henrik Ottosson and Miquel Sola and David Casanova},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2021},
  volume = {60},
  number = {18},
  pages = {10255-10265},
  doi = {10.1002/anie.202100261},
  url = {https://doi.org/10.1002/anie.202100261},
}

@article{10-1039-d0cp02992k,
  title = {Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines},
  author = {Laurie Lescos and Sebastian P. Sitkiewicz and Pierre Beaujean and Mireille Blanchard-Desce and Benoit Champagne and Eduard Matito and Frederic Castet},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2020},
  volume = {22},
  number = {29},
  pages = {16579-16594},
  doi = {10.1039/d0cp02992k},
  url = {https://doi.org/10.1039/d0cp02992k},
}

@article{10-3390-molecules25030711,
  title = {How do the Huckel and Baird Rules Fade away in Annulenes?},
  author = {Irene Casademont-Reig and Eloy Ramos-Cordoba and Miquel Torrent-Sucarrat and Eduard Matito},
  journal = {MOLECULES},
  year = {2020},
  volume = {25},
  number = {3},
  doi = {10.3390/molecules25030711},
  url = {https://doi.org/10.3390/molecules25030711},
}

@article{10-1039-d0cc02525a,
  title = {All-metal σ-antiaromaticity in dimeric cluster anion [CuGe9Mes]24-},
  author = {Zi-Chuan Wang and Nikolay V Tkachenko and Lei Qiao and Eduard Matito and Alvaro Munoz-Castro and Alexander I Boldyrev and Zhong-Ming Sun},
  journal = {CHEMICAL COMMUNICATIONS},
  year = {2020},
  volume = {56},
  number = {48},
  pages = {6583-6586},
  doi = {10.1039/d0cc02525a},
  url = {https://doi.org/10.1039/d0cc02525a},
}

@article{10-1039-d0cp01291b,
  title = {A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities},
  author = {Pau Besalu-Sala and Sebastian P. Sitkiewicz and Pedro Salvador and Eduard Matito and Josep M. Luis},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2020},
  volume = {22},
  number = {21},
  pages = {11871-11880},
  doi = {10.1039/d0cp01291b},
  url = {https://doi.org/10.1039/d0cp01291b},
}

@article{10-1002-open-201800235,
  title = {The Coulomb Hole of the Ne Atom},
  author = {M. Rodriguez-Mayorga and E. Ramos-Cordoba and X. Lopez and M. Sola and J. M. Ugalde and E. Matito},
  journal = {Chemistryopen},
  year = {2019},
  volume = {8},
  number = {4},
  pages = {411-417},
  doi = {10.1002/open.201800235},
  url = {https://doi.org/10.1002/open.201800235},
}

@article{10-1021-acs-jpclett-9b01376,
  title = {Singling Out Dynamic and Nondynamic Correlation},
  author = {Mireia Via-Nadal and Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Eduard Matito},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2019},
  volume = {10},
  number = {14},
  pages = {4032-4037},
  doi = {10.1021/acs.jpclett.9b01376},
  url = {https://doi.org/10.1021/acs.jpclett.9b01376},
}

@article{10-1039-c9cp02662b,
  title = {Partition of optical properties into orbital contributions},
  author = {Sebastian P. Sitkiewicz and Mauricio Rodriguez-Mayorga and Josep M. Luis and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2019},
  volume = {21},
  number = {28},
  pages = {15380-15391},
  doi = {10.1039/c9cp02662b},
  url = {https://doi.org/10.1039/c9cp02662b},
}

@article{10-1002-jcc-26003,
  title = {Nine questions on energy decomposition analysis},
  author = {Juan Andres and Paul W. Ayers and Roberto A. Boto and Ramon Carbo-Dorca and Henry Chermette and Jerzy Cioslowski and Julia Contreras-Garcia and David L. Cooper and Gernot Frenking and Carlo Gatti and Farnaz Heidar-Zadeh and Laurent Joubert and Angel Martin Pendas and Eduard Matito and Istvan Mayer and Alston J. Misquitta and Yirong Mo and Julien Pilme and Paul L. A. Popelier and Martin Rahm and Eloy RamosCordoba and Pedro Salvador and W. H. Eugen Schwarz and Shant Shahbazian and Bernard Silvi and Miquel Sola and Krzysztof Szalewicz and Vincent Tognetti and Frank Weinhold and Emilie-Laure Zins},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2019},
  volume = {40},
  number = {26},
  pages = {2248-2283},
  doi = {10.1002/jcc.26003},
  url = {https://doi.org/10.1002/jcc.26003},
}

@article{10-1021-acs-jctc-9b00139,
  title = {Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes},
  author = {Robert Zalesny and Miroslav Medved and Sebastian P. Sitkiewicz and Eduard Matito and Josep M. Luis},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2019},
  volume = {15},
  number = {6},
  pages = {3570-3579},
  doi = {10.1021/acs.jctc.9b00139},
  url = {https://doi.org/10.1021/acs.jctc.9b00139},
}

@article{wos-000435537706575,
  title = {Weak and strong correlation contributions to the Coulomb Hole},
  author = {Eduard Matito},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2018},
  volume = {255},
}

@article{10-1039-c8dt01341a,
  title = {Tuning the affinity of catechols and salicylic acids towards Al(III): characterization of Al-chelator interactions},
  author = {Gabriele Dalla Torre and Jon I. Mujika and Elena Formoso and Eduard Matito and Maria J. Ramos and Xabier Lopez},
  journal = {DALTON TRANSACTIONS},
  year = {2018},
  volume = {47},
  number = {29},
  pages = {9592-9607},
  doi = {10.1039/c8dt01341a},
  url = {https://doi.org/10.1039/c8dt01341a},
}

@article{10-1002-anie-201709515,
  title = {Transition-Metal π-Ligation of a Tetrahalodiborane},
  author = {Holger Braunschweig and Rian D. Dewhurst and J. Oscar C. Jimenez-Halla and Eduard Matito and Jonas H. Muessig},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2018},
  volume = {57},
  number = {2},
  pages = {412-416},
  doi = {10.1002/anie.201709515},
  url = {https://doi.org/10.1002/anie.201709515},
}

@article{10-1039-c8cp03737j,
  title = {The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12},
  author = {Long Van Duong and Eduard Matito and Miquel Sola and Hadi Behzadi and Mohammad Jafar Momeni and Minh Tho Nguyen},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {36},
  pages = {23467-23479},
  doi = {10.1039/c8cp03737j},
  url = {https://doi.org/10.1039/c8cp03737j},
}

@article{10-1021-acs-jctc-8b00164,
  title = {Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2},
  author = {Ryan C. Fortenberry and Carlie M. Novak and Joshua P. Layfield and Eduard Matito and Timothy J. Lee},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2018},
  volume = {14},
  number = {4},
  pages = {2155-2164},
  doi = {10.1021/acs.jctc.8b00164},
  url = {https://doi.org/10.1021/acs.jctc.8b00164},
}

@article{10-1039-c7cp07581b,
  title = {New electron delocalization tools to describe the aromaticity in porphyrinoids},
  author = {Irene Casademont-Reig and Tatiana Woller and Julia Contreras-Garcia and Mercedes Alonso and Miquel Torrent-Sucarrat and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {4},
  pages = {2787-2796},
  doi = {10.1039/c7cp07581b},
  url = {https://doi.org/10.1039/c7cp07581b},
}

@article{10-1002-chem-201800878,
  title = {Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character},
  author = {Ouissam El Bakouri and Veronica Postils and Marc Garcia-Borras and Miquel Duran and Josep M. Luis and Simone Calvello and Alessandro Soncini and Eduard Matito and Ferran Feixas and Miquel Sola},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2018},
  volume = {24},
  number = {39},
  pages = {9853-9859},
  doi = {10.1002/chem.201800878},
  url = {https://doi.org/10.1002/chem.201800878},
}

@article{10-1021-acs-jpca-7b12556,
  title = {Electron-Pair Distribution in Chemical Bond Formation},
  author = {M. Rodriguez-Mayorga and M. Via-Nadal and M. Sola and J. M. Ugalde and X. Lopez and E. Matito},
  journal = {Journal of Physical Chemistry A},
  year = {2018},
  volume = {122},
  number = {7},
  pages = {1916-+},
  doi = {10.1021/acs.jpca.7b12556},
  url = {https://doi.org/10.1021/acs.jpca.7b12556},
}

@article{wos-000435539905536,
  title = {DFT functional calibration from highly-accurate energies and densities at different correlation regimes},
  author = {Eduard Matito},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2018},
  volume = {255},
}

@article{10-1039-c7cp00092h,
  title = {The aromaticity of dicupra[10] annulenes},
  author = {Rafael Grande-Aztatzi and Jose M. Mercero and Eduard Matito and Gernot Frenking and Jesus M. Ugalde},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {14},
  pages = {9669-9675},
  doi = {10.1039/c7cp00092h},
  url = {https://doi.org/10.1039/c7cp00092h},
}

@article{10-1103-physreva-96-050501,
  title = {Salient signature of van der Waals interactions},
  author = {Mireia Via-Nadal and Mauricio Rodriguez-Mayorga and Eduard Matito},
  journal = {PHYSICAL REVIEW A},
  year = {2017},
  volume = {96},
  number = {5},
  doi = {10.1103/PhysRevA.96.050501},
  url = {https://doi.org/10.1103/PhysRevA.96.050501},
}

@article{10-1021-acs-jctc-7b00293,
  title = {Local Descriptors of Dynamic and Nondynamic Correlation},
  author = {Eloy Ramos-Cordoba and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2017},
  volume = {13},
  number = {6},
  pages = {2705-2711},
  doi = {10.1021/acs.jctc.7b00293},
  url = {https://doi.org/10.1021/acs.jctc.7b00293},
}

@article{10-1021-acs-jpcc-7b08668,
  title = {Exploring the Relation Between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers},
  author = {C. Garcia-Fernandez and Emil Sierda and Mikel Abadia and Bernhard Bugenhagen and Marc Heinrich Prosenc and Roland Wiesendanger and Maciej Bazarnik and Jose Enrique Ortega and Jens Brede and Eduard Matito and Andres Arnau},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2017},
  volume = {121},
  number = {48},
  pages = {27118-27125},
  doi = {10.1021/acs.jpcc.7b08668},
  url = {https://doi.org/10.1021/acs.jpcc.7b08668},
}

@article{10-1039-c6cp07616e,
  title = {Electron correlation effects in third-order densities},
  author = {Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Ferran Feixas and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {6},
  pages = {4522-4529},
  doi = {10.1039/c6cp07616e},
  url = {https://doi.org/10.1039/c6cp07616e},
}

@article{10-1039-c6ob02288j,
  title = {Cycloreversion of the CO2 trimer: a paradigmatic pseudopericyclic [2+2+2] cycloaddition reaction},
  author = {Roberto Villar Lopez and Olalla Nieto Faza and Eduard Matito and Carlos Silva Lopez},
  journal = {ORGANIC & BIOMOLECULAR CHEMISTRY},
  year = {2017},
  volume = {15},
  number = {2},
  pages = {435-441},
  doi = {10.1039/c6ob02288j},
  url = {https://doi.org/10.1039/c6ob02288j},
}

@article{10-1039-c7cp03349d,
  title = {Comprehensive benchmarking of density matrix functional approximations},
  author = {Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Mireia Via-Nadal and Mario Piris and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {35},
  pages = {24029-24041},
  doi = {10.1039/c7cp03349d},
  url = {https://doi.org/10.1039/c7cp03349d},
}

@article{10-1139-cjc-2016-0203,
  title = {The electron-pair density distribution of the 1,3Πu excited states of H2},
  author = {J. M. Mercero and M. Rodriguez-Mayorga and E. Matito and X. Lopez and J. M. Ugalde},
  journal = {CANADIAN JOURNAL OF CHEMISTRY},
  year = {2016},
  volume = {94(12},
  number = {12, SI},
  pages = {SI), 998-1001},
  doi = {10.1139/cjc-2016-0203},
  url = {https://doi.org/10.1139/cjc-2016-0203},
}

@article{10-1039-c6cp03072f,
  title = {Separation of dynamic and nondynamic correlation},
  author = {Eloy Ramos-Cordoba and Pedro Salvador and Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2016},
  volume = {18},
  number = {34},
  pages = {24015-24023},
  doi = {10.1039/c6cp03072f},
  url = {https://doi.org/10.1039/c6cp03072f},
}

@incollection{10-1007-978-3-319-29022-5-12,
  title = {Rules of Aromaticity},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {Challenges and Advances in Computational Chemistry and Physics},
  year = {2016},
  volume = {22},
  pages = {321-335},
  doi = {10.1007/978-3-319-29022-5_12},
  url = {https://doi.org/10.1007/978-3-319-29022-5_12},
}

@article{10-1002-anie-201609497,
  title = {Peculiar All-Metal σ-Aromaticity of the [Au2Sb16]4- Anion in the Solid State},
  author = {Ivan A. Popov and Fu-Xing Pan and Xue-Rui You and Lei-Jiao Li and Eduard Matito and Chao Liu and Hua-Jin Zhai and Zhong-Ming Sun and Alexander I. Boldyrev},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2016},
  volume = {55},
  number = {49},
  pages = {15344-15346},
  doi = {10.1002/anie.201609497},
  url = {https://doi.org/10.1002/anie.201609497},
}

@article{wos-000431903806109,
  title = {New index for dynamic electron correlation},
  author = {Eloy Ramos-Cordoba and Pedro Salvador and Eduard Matito},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2016},
  volume = {251},
}

@article{10-1007-s00214-016-1957-y,
  title = {Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition},
  author = {Isela Ruiz and Eduard Matito and Fernando Jose Holguin-Gallego and Evelio Francisco and Angel Martin Pendas and Tomas Rocha-Rinza},
  journal = {THEORETICAL CHEMISTRY ACCOUNTS},
  year = {2016},
  volume = {135},
  number = {9},
  doi = {10.1007/s00214-016-1957-y},
  url = {https://doi.org/10.1007/s00214-016-1957-y},
}

@article{10-1007-s00214-016-1982-x,
  title = {Exact exchange-correlation functional for the infinitely stretched hydrogen molecule},
  author = {E. Matito and D. Casanova and X. Lopez and J. M. Ugalde},
  journal = {THEORETICAL CHEMISTRY ACCOUNTS},
  year = {2016},
  volume = {135},
  number = {9},
  doi = {10.1007/s00214-016-1982-x},
  url = {https://doi.org/10.1007/s00214-016-1982-x},
}

@article{10-1080-00268976-2015-1121297,
  title = {Bonding description of the Harpoon mechanism},
  author = {Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Pedro Salvador and Miquel Sola and Eduard Matito},
  journal = {MOLECULAR PHYSICS},
  year = {2016},
  volume = {114(7-8},
  number = {7-8, SI},
  pages = {SI), 1345-1355},
  doi = {10.1080/00268976.2015.1121297},
  url = {https://doi.org/10.1080/00268976.2015.1121297},
}

@article{10-1039-c6cp00636a,
  title = {An electronic aromaticity index for large rings},
  author = {Eduard Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2016},
  volume = {18},
  number = {17},
  pages = {11839-11846},
  doi = {10.1039/c6cp00636a},
  url = {https://doi.org/10.1039/c6cp00636a},
}

@article{10-1002-anie-201600706,
  title = {All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions},
  author = {Xue Min and Ivan A. Popov and Fu-Xing Pan and Lei-Jiao Li and Eduard Matito and Zhong-Ming Sun and Lai-Sheng Wang and Alexander I. Boldyrev},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2016},
  volume = {55},
  number = {18},
  pages = {5531-5535},
  doi = {10.1002/anie.201600706},
  url = {https://doi.org/10.1002/anie.201600706},
}

@article{10-1016-j-comptc-2014-09-030,
  title = {Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices},
  author = {Ferran Feixas and Mauricio Rodriguez-Mayorga and Eduard Matito and Miguel Sola},
  journal = {COMPUTATIONAL AND THEORETICAL CHEMISTRY},
  year = {2015},
  volume = {1053},
  number = {SI},
  pages = {173-179},
  doi = {10.1016/j.comptc.2014.09.030},
  url = {https://doi.org/10.1016/j.comptc.2014.09.030},
}

@article{10-1002-chem-201501350,
  title = {The Electronic Structure of the Al3- Anion: Is it Aromatic?},
  author = {Jose M. Mercero and Eduard Matito and Fernando Ruiperez and Ivan Infante and Xabier Lopez and Jesus M. Ugalde},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2015},
  volume = {21},
  number = {27},
  pages = {9610-9614},
  doi = {10.1002/chem.201501350},
  url = {https://doi.org/10.1002/chem.201501350},
}

@article{10-1063-1-4936583,
  title = {Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms},
  author = {Jerzy Cioslowski and Mario Piris and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2015},
  volume = {143},
  number = {21},
  doi = {10.1063/1.4936583},
  url = {https://doi.org/10.1063/1.4936583},
}

@article{10-1039-c5cs00066a,
  title = {Quantifying aromaticity with electron delocalisation measures},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {CHEMICAL SOCIETY REVIEWS},
  year = {2015},
  volume = {44},
  number = {18},
  pages = {6434-6451},
  doi = {10.1039/c5cs00066a},
  url = {https://doi.org/10.1039/c5cs00066a},
}

@article{10-1039-c5cc00215j,
  title = {On the existence and characterization of molecular electrides},
  author = {Veronica Postils and Marc Garcia-Borras and Miquel Sola and Josep M. Luis and Eduard Matito},
  journal = {CHEMICAL COMMUNICATIONS},
  year = {2015},
  volume = {51},
  number = {23},
  pages = {4865-4868},
  doi = {10.1039/c5cc00215j},
  url = {https://doi.org/10.1039/c5cc00215j},
}

@article{10-1063-1-4934799,
  title = {H4: A challenging system for natural orbital functional approximations},
  author = {Eloy Ramos-Cordoba and Xabier Lopez and Mario Piris and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2015},
  volume = {143},
  number = {16},
  doi = {10.1063/1.4934799},
  url = {https://doi.org/10.1063/1.4934799},
}

@article{10-1039-c4dt03445g,
  title = {A theoretical study of the aromaticity in neutral and anionic borole compounds},
  author = {J. Oscar C. Jimenez-Halla and Eduard Matito and Miquel Sola and Holger Braunschweig and Christian Hoerl and Ivo Krummenacher and Johannes Wahler},
  journal = {DALTON TRANSACTIONS},
  year = {2015},
  volume = {44},
  number = {15},
  pages = {6740-6747},
  doi = {10.1039/c4dt03445g},
  url = {https://doi.org/10.1039/c4dt03445g},
}

@article{10-1063-1-4903449,
  title = {Two new constraints for the cumulant matrix},
  author = {Eloy Ramos-Cordoba and Pedro Salvador and Mario Piris and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2014},
  volume = {141},
  number = {23},
  doi = {10.1063/1.4903449},
  url = {https://doi.org/10.1063/1.4903449},
}

@article{wos-000349165104613,
  title = {Recent advances in local spin analysis: Quantification and characterization of polyradical character},
  author = {Eloy Ramos-Cordoba and Eduard Matito and Istvan Mayer and Pedro Salvador},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2014},
  volume = {248},
}

@article{wos-000349165104725,
  title = {New stringent conditions for the cumulant matrix},
  author = {Eduard Matito and Eloy Ramos-Cordoba and Mario Piris and Pedro Salvador},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2014},
  volume = {248},
}

@article{10-1021-ct5002736,
  title = {New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices},
  author = {Ferran Feixas and Miquel Sola and Juan M. Barroso and Jesus M. Ugalde and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2014},
  volume = {10},
  number = {8},
  pages = {3055-3065},
  doi = {10.1021/ct5002736},
  url = {https://doi.org/10.1021/ct5002736},
}

@article{wos-000349165104438,
  title = {Multicenter Bond Index: A versatile tool to characterize electron delocalization and aromaticity},
  author = {Eduard Matito and Ferran Feixas and Jesus Ugalde and Miquel Sola},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2014},
  volume = {248},
}

@article{10-1002-chem-201304685,
  title = {Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches},
  author = {Abril C. Castro and Edison Osorio and Jose Luis Cabellos and Erick Cerpa and Eduard Matito and Miquel Sola and Marcel Swart and Gabriel Merino},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2014},
  volume = {20},
  number = {16},
  pages = {4583-4590},
  doi = {10.1002/chem.201304685},
  url = {https://doi.org/10.1002/chem.201304685},
}

@article{10-1063-1-4891301,
  title = {Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom},
  author = {Jerzy Cioslowski and Krzysztof Strasburger and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2014},
  volume = {141},
  number = {4},
  doi = {10.1063/1.4891301},
  url = {https://doi.org/10.1063/1.4891301},
}

@article{10-1002-wcms-1115,
  title = {Metalloaromaticity},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE},
  year = {2013},
  volume = {3},
  number = {2},
  pages = {105-122},
  doi = {10.1002/wcms.1115},
  url = {https://doi.org/10.1002/wcms.1115},
}

@article{10-1039-c3cp51798e,
  title = {Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects},
  author = {Eduard Matito and Pedro Salvador and Jacek Styszynski},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2013},
  volume = {15},
  number = {46},
  pages = {20080-20090},
  doi = {10.1039/c3cp51798e},
  url = {https://doi.org/10.1039/c3cp51798e},
}

@article{10-1021-ct300050c,
  title = {Toward a Unique Definition of the Local Spin},
  author = {Eloy Ramos-Cordoba and Eduard Matito and Istvan Mayer and Pedro Salvador},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2012},
  volume = {8},
  number = {4},
  pages = {1270-1279},
  doi = {10.1021/ct300050c},
  url = {https://doi.org/10.1021/ct300050c},
}

@article{10-1063-1-4717461,
  title = {The three-electron harmonium atom: The lowest-energy doublet and quadruplet states},
  author = {Jerzy Cioslowski and Krzysztof Strasburger and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2012},
  volume = {136},
  number = {19},
  doi = {10.1063/1.4717461},
  url = {https://doi.org/10.1063/1.4717461},
}

@article{10-1021-ct300414t,
  title = {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},
  author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and E. Matito and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2012},
  volume = {8},
  number = {8},
  pages = {2646-2652},
  doi = {10.1021/ct300414t},
  url = {https://doi.org/10.1021/ct300414t},
}

@article{10-1002-chem-201102326,
  title = {O-O Bond Formation Mediated by a Hexanuclear Iron Complex Supported on a Stannoxane Core},
  author = {Subrata Kundu and Eduard Matito and Stephan Walleck and Florian F. Pfaff and Florian Heims and Battist Rabay and Josep M. Luis and Anna Company and Beatrice Braun and Thorsten Glaser and Kallol Ray},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2012},
  volume = {18},
  number = {10},
  pages = {2787-2791},
  doi = {10.1002/chem.201102326},
  url = {https://doi.org/10.1002/chem.201102326},
}

@article{10-1039-c2cp42210g,
  title = {Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm},
  author = {Rafael Islas and Jordi Poater and Eduard Matito and Miquel Sola},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2012},
  volume = {14},
  number = {43},
  pages = {14850-14859},
  doi = {10.1039/c2cp42210g},
  url = {https://doi.org/10.1039/c2cp42210g},
}

@article{10-1039-c2cp42513k,
  title = {Local spins: improved Hilbert-space analysis},
  author = {Eloy Ramos-Cordoba and Eduard Matito and Pedro Salvador and Istvan Mayer},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2012},
  volume = {14},
  number = {44},
  pages = {15291-15298},
  doi = {10.1039/c2cp42513k},
  url = {https://doi.org/10.1039/c2cp42513k},
}

@article{wos-000324475104702,
  title = {Chemical bonding and aromaticity from electronic delocalization descriptors},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2012},
  volume = {243},
}

@article{10-1021-jp205152n,
  title = {Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2011},
  volume = {115(45},
  number = {45, SI},
  pages = {SI), 13104-13113},
  doi = {10.1021/jp205152n},
  url = {https://doi.org/10.1021/jp205152n},
}

@article{10-1002-jcc-21672,
  title = {Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts (vol 30, pg 2764, 2009)},
  author = {J. Oscar C. Jimenez-Halla and Eduard Matito and Lluis Blancafort and Juvencio Robles and Miquel Sola},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2011},
  volume = {32},
  number = {2},
  pages = {372-373},
  doi = {10.1002/jcc.21672},
  url = {https://doi.org/10.1002/jcc.21672},
}

@article{10-1002-jcc-21621,
  title = {Performance of 3D-Space-Based Atoms-in-Molecules Methods for Electronic Delocalization Aromaticity Indices},
  author = {Wouter Heyndrickx and Pedro Salvador and Patrick Bultinck and Miquel Sola and Eduard Matito},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2011},
  volume = {32},
  number = {3},
  pages = {386-395},
  doi = {10.1002/jcc.21621},
  url = {https://doi.org/10.1002/jcc.21621},
}

@article{10-1063-1-3553558,
  title = {Note: The weak-correlation limit of the three-electron harmonium atom},
  author = {Jerzy Cioslowski and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2011},
  volume = {134},
  number = {11},
  doi = {10.1063/1.3553558},
  url = {https://doi.org/10.1063/1.3553558},
}

@article{10-1021-jp200731d,
  title = {New Link between Conceptual Density Functional Theory and Electron Delocalization},
  author = {Eduard Matito and Mihai V. Putz},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2011},
  volume = {115(45},
  number = {45, SI},
  pages = {SI), 12459-12462},
  doi = {10.1021/jp200731d},
  url = {https://doi.org/10.1021/jp200731d},
}

@article{10-1021-ct2001123,
  title = {Electron Localization Function at the Correlated Level: A Natural Orbital Formulation (vol 6, pg 2736, 2010)},
  author = {Ferran Feixas and Eduard Matito and Miquel Duran and Miquel Sola and Bernard Silvi},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2011},
  volume = {7},
  number = {4},
  pages = {1231},
  doi = {10.1021/ct2001123},
  url = {https://doi.org/10.1021/ct2001123},
}

@article{10-2174-138527211797636192,
  title = {Electron Delocalization in Organic Chemistry},
  author = {Eduard Matito and Prof Sola},
  journal = {CURRENT ORGANIC CHEMISTRY},
  year = {2011},
  volume = {15},
  number = {20},
  pages = {3554},
  doi = {10.2174/138527211797636192},
  url = {https://doi.org/10.2174/138527211797636192},
}

@article{10-1039-c1cp22239b,
  title = {Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds},
  author = {Ferran Feixas and Jelle Vandenbussche and Patrick Bultinck and Eduard Matito and Miquel Sola},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2011},
  volume = {13},
  number = {46},
  pages = {20690-20703},
  doi = {10.1039/c1cp22239b},
  url = {https://doi.org/10.1039/c1cp22239b},
}

@article{10-1021-ct200053z,
  title = {Benchmark Full Configuration Interaction Calculations on the Lowest-Energy 2P and 4P States of the Three-Electron Harmonium Atom},
  author = {Jerzy Cioslowski and Eduard Matito},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2011},
  volume = {7},
  number = {4},
  pages = {915-920},
  doi = {10.1021/ct200053z},
  url = {https://doi.org/10.1021/ct200053z},
}

@article{10-1007-s00214-010-0805-8,
  title = {Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character},
  author = {Ferran Feixas and Eduard Matito and Miquel Duran and Jordi Poater and Miquel Sola},
  journal = {THEORETICAL CHEMISTRY ACCOUNTS},
  year = {2011},
  volume = {128},
  number = {4-6},
  pages = {419-431},
  doi = {10.1007/s00214-010-0805-8},
  url = {https://doi.org/10.1007/s00214-010-0805-8},
}

@article{10-1007-s00214-010-0805-8,
  title = {Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character},
  author = {Jordi Poater and Ferran Feixas and Eduard Matito and Miquel Duran and Miquel Sola},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2011},
  volume = {241},
}

@article{10-1021-jp203465h,
  title = {Ab Initio Design of Chelating Ligands Relevant to Alzheimer's Disease: Influence of Metalloaromaticity},
  author = {Albert Rimola and Jorge Ali-Torres and Cristina Rodriguez-Rodriguez and Jordi Poater and Eduard Matito and Miguel Sola and Mariona Sodupe},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2011},
  volume = {115(45},
  number = {45, SI},
  pages = {SI), 12659-12666},
  doi = {10.1021/jp203465h},
  url = {https://doi.org/10.1021/jp203465h},
}

@article{10-1021-ct100229f,
  title = {Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations},
  author = {Manuel Sparta and Mikkel B. Hansen and Eduard Matito and Daniele Toffoli and Ove Christiansen},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2010},
  volume = {6},
  number = {10},
  pages = {3162-3175},
  doi = {10.1021/ct100229f},
  url = {https://doi.org/10.1021/ct100229f},
}

@article{wos-000208164705005,
  title = {Test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters: An appraisal of electronic and magnetic indicators of aromaticity},
  author = {Jordi Poater and Ferran Feixas and J. Oscar C. Jimenez-Halla and Eduard Matito and Miquel Sola},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2010},
  volume = {240},
  number = {4},
  pages = {1118-1130},
  doi = {10.1021/ct100034p},
  url = {https://doi.org/10.1021/ct100034p},
}

@article{10-1021-ct100304c,
  title = {Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122- Spherenes (E = Ge, Sn, Pb)},
  author = {Abril Carolina Castro and Edison Osorio and J. Oscar C. Jimenez-Halla and Eduard Matito and William Tiznado and Gabriel Merino},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2010},
  volume = {6},
  number = {9},
  pages = {2701-2705},
  doi = {10.1021/ct100304c},
  url = {https://doi.org/10.1021/ct100304c},
}

@article{10-1039-b926389f,
  title = {Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species},
  author = {Eduard Matito and Jerzy Cioslowski and Sergei F. Vyboishchikov},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2010},
  volume = {12},
  number = {25},
  pages = {6712-6716},
  doi = {10.1039/b926389f},
  url = {https://doi.org/10.1039/b926389f},
}

@article{10-1039-b924972a,
  title = {Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Huckel's 4n+2 rule},
  author = {Ferran Feixas and Eduard Matito and Miquel Sola and Jordi Poater},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2010},
  volume = {12},
  number = {26},
  pages = {7126-7137},
  doi = {10.1039/b924972a},
  url = {https://doi.org/10.1039/b924972a},
}

@article{10-1021-ct1003548,
  title = {Electron Localization Function at the Correlated Level: A Natural Orbital Formulation},
  author = {Ferran Feixas and Eduard Matito and Miguel Duran and Miguel Sola and Bernard Silvi},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2010},
  volume = {6},
  number = {9},
  pages = {2736-2742},
  doi = {10.1021/ct1003548},
  url = {https://doi.org/10.1021/ct1003548},
}

@article{10-1039-c004427j,
  title = {Calculation of local spins for correlated wave functions},
  author = {I. Mayer and E. Matito},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2010},
  volume = {12},
  number = {37},
  pages = {11308-11314},
  doi = {10.1039/c004427j},
  url = {https://doi.org/10.1039/c004427j},
}

@article{10-1021-ct900641w,
  title = {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},
  author = {Kristian Sneskov and Eduard Matito and Jacob Kongsted and Ove Christiansen},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2010},
  volume = {6},
  number = {3},
  pages = {839-850},
  doi = {10.1021/ct900641w},
  url = {https://doi.org/10.1021/ct900641w},
}

@article{10-1021-ct100034p,
  title = {A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity},
  author = {Ferran Feixas and J. Oscar C. Jimenez-Halla and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2010},
  volume = {6},
  number = {4},
  pages = {1118-1130},
  doi = {10.1021/ct100034p},
  url = {https://doi.org/10.1021/ct100034p},
}

@article{10-3390-sym2021156,
  title = {A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity},
  author = {Miquel Sola and Ferran Feixas and J. Oscar C. Jimenez-Halla and Eduard Matito and Jordi Poater},
  journal = {SYMMETRY-BASEL},
  year = {2010},
  volume = {2},
  number = {2},
  pages = {1156-1179},
  doi = {10.3390/sym2021156},
  url = {https://doi.org/10.3390/sym2021156},
}

@article{10-1063-1-3158946,
  title = {Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model},
  author = {Peter Seidler and Eduard Matito and Ove Christiansen},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2009},
  volume = {131},
  number = {3},
  doi = {10.1063/1.3158946},
  url = {https://doi.org/10.1063/1.3158946},
}

@article{10-1002-jcc-21291,
  title = {Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts},
  author = {J. Oscar C. Jimenez-Halla and Eduard Matito and Lluis Blancafort and Juvencio Robles and Miquel Sola},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2009},
  volume = {30},
  number = {16},
  pages = {2764-2776},
  doi = {10.1002/jcc.21291},
  url = {https://doi.org/10.1002/jcc.21291},
}

@article{10-1007-s00214-009-0535-y,
  title = {The vibrational auto-adjusting perturbation theory},
  author = {Eduard Matito and Juan Manuel Barroso and Emili Besalu and Ove Christiansen and Josep M. Luis},
  journal = {THEORETICAL CHEMISTRY ACCOUNTS},
  year = {2009},
  volume = {123},
  number = {1-2},
  pages = {41-49},
  doi = {10.1007/s00214-009-0535-y},
  url = {https://doi.org/10.1007/s00214-009-0535-y},
}

@article{10-1016-j-ccr-2008-10-003,
  title = {The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints},
  author = {Eduard Matito and Miquel Sola},
  journal = {COORDINATION CHEMISTRY REVIEWS},
  year = {2009},
  volume = {253(5-6},
  number = {5-6, SI},
  pages = {SI), 647-665},
  doi = {10.1016/j.ccr.2008.10.003},
  url = {https://doi.org/10.1016/j.ccr.2008.10.003},
}

@article{10-1063-1-3092921,
  title = {A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids},
  author = {Eduard Matito and Daniele Toffoli and Ove Christiansen},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2009},
  volume = {130},
  number = {13},
  doi = {10.1063/1.3092921},
  url = {https://doi.org/10.1063/1.3092921},
}

@article{wos-000270256309447,
  title = {ORGN 17-Critical assessment on the performance of aromaticity criteria on a test set},
  author = {Jordi Poater and Ferran Feixas and Eduard Matito and Miquel Sola},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2008},
  volume = {236},
}

@article{10-1002-jcc-20914,
  title = {On the performance of some aromaticity indices: A critical assessment using a test set},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2008},
  volume = {29},
  number = {10},
  pages = {1543-1554},
  doi = {10.1002/jcc.20914},
  url = {https://doi.org/10.1002/jcc.20914},
}

@article{10-1016-j-cplett-2007-11-075,
  title = {Comment to `A new population analysis: Dipole-moment-conserving charge-set' by H. Sato, S. Skaki [Chem. phys. lett. 434 (2007) 165]},
  author = {Eduard Matito},
  journal = {CHEMICAL PHYSICS LETTERS},
  year = {2008},
  volume = {451},
  number = {1-3},
  pages = {169-170},
  doi = {10.1016/j.cplett.2007.11.075},
  url = {https://doi.org/10.1016/j.cplett.2007.11.075},
}

@article{10-1021-jp803745f,
  title = {Analysis of Huckel's [4n+2] Rule through Electronic Delocalization Measures},
  author = {Ferran Feixas and Eduard Matito and Miquel Sola and Jordi Poater},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2008},
  volume = {112},
  number = {50},
  pages = {13231-13238},
  doi = {10.1021/jp803745f},
  url = {https://doi.org/10.1021/jp803745f},
}

@article{10-1021-jp0716132,
  title = {Properties of aromaticity indices based on the one-electron density matrix},
  author = {Jerzy Cioslowski and Eduard Matito and Miquel Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2007},
  volume = {111},
  number = {28},
  pages = {6521-6525},
  doi = {10.1021/jp0716132},
  url = {https://doi.org/10.1021/jp0716132},
}

@article{10-1021-jp073773j,
  title = {New solids based on B12N12 fullerenes},
  author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and X. Lopez and M. Piris and J. M. Ugalde and J. Poater and E. Matito and M. Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2007},
  volume = {111},
  number = {36},
  pages = {13354-13360},
  doi = {10.1021/jp073773j},
  url = {https://doi.org/10.1021/jp073773j},
}

@article{wos-000247898300016,
  title = {Is the Aromaticity of the Benzene Ring in the (η6-C6H6)Cr(CO)3 complex Larger than that of the Isolated Benzene Molecule?},
  author = {F. Feixas and J. O. C. Jimenez-Halla and E. Matito and J. Poater and M. Sola},
  journal = {POLISH JOURNAL OF CHEMISTRY},
  year = {2007},
  volume = {81},
  number = {5-6},
  pages = {783-797},
}

@article{10-1039-b605086g,
  title = {Electron sharing indexes at the correlated level.: Application to aromaticity calculations},
  author = {Eduard Matito and Miquel Sola and Pedro Salvador and Miquel Duran},
  journal = {FARADAY DISCUSSIONS},
  year = {2007},
  volume = {135},
  pages = {325-345},
  doi = {10.1039/b605086g},
  url = {https://doi.org/10.1039/b605086g},
}

@article{10-1016-j-theochem-2007-01-015,
  title = {Electron delocalization and aromaticity measures within the Huckel molecular orbital method},
  author = {Eduard Matito and Ferran Feixas and Miquel Sola},
  journal = {JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM},
  year = {2007},
  volume = {811},
  number = {1-3},
  pages = {3-11},
  doi = {10.1016/j.theochem.2007.01.015},
  url = {https://doi.org/10.1016/j.theochem.2007.01.015},
}

@article{10-1021-jp0703206,
  title = {Aromaticity of distorted benzene rings: Exploring the validity of different indicators of aromaticity},
  author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2007},
  volume = {111},
  number = {20},
  pages = {4513-4521},
  doi = {10.1021/jp0703206},
  url = {https://doi.org/10.1021/jp0703206},
}

@article{10-1063-1-2222352,
  title = {The aromatic fluctuation index (FLU):: A new aromaticity index based on electron delocalization (vol 122, pg 014109, 2005)},
  author = {Eduard Matito and Miquel Duran and Miquel Sola},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2006},
  volume = {125},
  number = {5},
  doi = {10.1063/1.2222352},
  url = {https://doi.org/10.1063/1.2222352},
}

@article{wos-000207781608518,
  title = {ORGN 863-New electron delocalization-based aromaticity criteria},
  author = {Jordi Poater and Eduard Matito and Ferran Feixas and Miguel Duran and Miguel Sola},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2006},
  volume = {232},
}

@article{10-1016-j-jorganchem-2006-01-038,
  title = {Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds},
  author = {J. Oscar C. Jimenez-Halla and Eduard Matito and Juvencio Robles and Miquel Sola},
  journal = {JOURNAL OF ORGANOMETALLIC CHEMISTRY},
  year = {2006},
  volume = {691(21},
  number = {21, SI},
  pages = {SI), 4359-4366},
  doi = {10.1016/j.jorganchem.2006.01.038},
  url = {https://doi.org/10.1016/j.jorganchem.2006.01.038},
}

@article{10-1063-1-2210473,
  title = {Electron localization function at the correlated level},
  author = {Eduard Matito and Bernard Silvi and Miquel Duran and Miquel Sola},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2006},
  volume = {125},
  number = {2},
  doi = {10.1063/1.2210473},
  url = {https://doi.org/10.1063/1.2210473},
}

@article{10-1002-cphc-200500446,
  title = {Electron fluctuation in pericyclic and pseudopericyclic reactions},
  author = {E Matito and J Poater and M Duran and M Solà},
  journal = {CHEMPHYSCHEM},
  year = {2006},
  volume = {7},
  number = {1},
  pages = {111-113},
  doi = {10.1002/cphc.200500446},
  url = {https://doi.org/10.1002/cphc.200500446},
}

@article{10-1021-jp057517n,
  title = {Bonding in methylalkalimetals (CH3M)n (M = Li, Na, K; n=1, 4). Agreement and divergences between AIM and ELF analyses},
  author = {E Matito and J Poater and FM Bickelhaupt and M Solà},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
  year = {2006},
  volume = {110},
  number = {14},
  pages = {7189-7198},
  doi = {10.1021/jp057517n},
  url = {https://doi.org/10.1021/jp057517n},
}

@article{10-1016-j-chemphys-2005-08-023,
  title = {Bond centred functions in relativistic and non-relativistic calculations for diatomics},
  author = {E Matito and J Kobus and J Styszynski},
  journal = {CHEMICAL PHYSICS},
  year = {2006},
  volume = {321},
  number = {3},
  pages = {277-284},
  doi = {10.1016/j.chemphys.2005.08.023},
  url = {https://doi.org/10.1016/j.chemphys.2005.08.023},
}

@article{10-1021-jp057387i,
  title = {Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes},
  author = {E Matito and P Salvador and M Duran and M Solà},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2006},
  volume = {110},
  number = {15},
  pages = {5108-5113},
  doi = {10.1021/jp057387i},
  url = {https://doi.org/10.1021/jp057387i},
}

@article{10-1021-jp0631329,
  title = {Analysis of electron delocalization in aromatic systems:: Individual molecular orbital contributions to para-delocalization indexes (PDI)},
  author = {Mireia Guell and Eduard Matito and Josep M. Luis and Jordi Poater and Miquel Sola},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2006},
  volume = {110},
  number = {40},
  pages = {11569-11574},
  doi = {10.1021/jp0631329},
  url = {https://doi.org/10.1021/jp0631329},
}

@article{10-1021-ed083p1243,
  title = {A novel exploration of the Hartree-Fock homolytic bond dissociation problem in the hydrogen molecule by means of electron localization measures},
  author = {Eduard Matito and Miquel Duran and Miquel Sola},
  journal = {JOURNAL OF CHEMICAL EDUCATION},
  year = {2006},
  volume = {83},
  number = {8},
  pages = {1243-1248},
  doi = {10.1021/ed083p1243},
  url = {https://doi.org/10.1021/ed083p1243},
}

@article{10-1063-1-1824895,
  title = {The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization - art. no. 014109},
  author = {E Matito and M Duran and M Solà},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2005},
  volume = {122},
  number = {1},
  doi = {10.1063/1.1824895},
  url = {https://doi.org/10.1063/1.1824895},
}

@article{10-1021-jp0538464,
  title = {Comparison of the AIM delocalization index and the Mayer and Fuzzy atom bond orders},
  author = {E Matito and J Poater and M Solà and M Duran and P Salvador},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2005},
  volume = {109},
  number = {43},
  pages = {9904-9910},
  doi = {10.1021/jp0538464},
  url = {https://doi.org/10.1021/jp0538464},
}

@article{10-1021-jp048033e,
  title = {Comment on the ``nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues''},
  author = {E Matito and M Solà and M Duran and J Poater},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
  year = {2005},
  volume = {109},
  number = {15},
  pages = {7591-7593},
  doi = {10.1021/jp048033e},
  url = {https://doi.org/10.1021/jp048033e},
}

@article{10-1016-j-theochem-2005-02-020,
  title = {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},
  author = {E Matito and J Poater and M Duran and M Solà},
  journal = {JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM},
  year = {2005},
  volume = {727},
  number = {1-3},
  pages = {165-171},
  doi = {10.1016/j.theochem.2005.02.020},
  url = {https://doi.org/10.1016/j.theochem.2005.02.020},
}