KT Scientific Publications

@article{Quintero2026,

title = {Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined                    <scp>G</scp>                    reen's Function and Density Functional Theory Study},

author = {Sergio Moles Quintero and Artur Brotons‐Rufes and Irene Casademont‐Reig and Albert Poater and Miquel Solà and Sergio Posada‐Pérez and Mercedes Alonso},

doi = {10.1002/jcc.70371},

issn = {1096-987X},

year  = {2026},

date = {2026-04-15},

urldate = {2026-04-15},

journal = {J Comput Chem},

volume = {47},

number = {10},

publisher = {Wiley},

abstract = {<jats:title>ABSTRACT</jats:title>

                  <jats:p>

                    Molecular electronics provides a powerful platform to explore quantum transport phenomena at the single‐molecule level, where charge transport is governed by molecular structure, connectivity, and electronic delocalization. In this work, we present a comprehensive computational study of electron transport through triazine‐based molecular junctions inspired by graphitic carbon nitride motifs. Using a bottom‐up approach, we investigate a hierarchy of molecular models ranging from triazine monomers to heptazine and tri‐heptazine scaffolds. Electron transport properties are analyzed within the nonequilibrium Green's function formalism combined with density functional theory (DFT), focusing on transmission spectra, local transmission pathways, and quantum interference effects. We show that nitrogen‐rich conjugated frameworks exhibit a rich variety of interference patterns, including constructive, destructive, and shifted destructive quantum interference, which are highly sensitive to molecular connectivity and substitution patterns. Orbital selection rules and pathway analyses are employed to rationalize the emergence and position of interference features. Furthermore, we demonstrate that substituent effects modulate molecular conductance in a topology‐dependent manner, and that changes in electronic delocalization, quantified through aromaticity descriptors such as HOMA, MCI, AV1245, and AV

                    <jats:sub>min</jats:sub>

                    , correlate with transmission behavior. In extended triazine‐based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity–conductance relationships.

                  </jats:p>},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{VanNyvel2026,

title = {Interplay between diradical character, aromaticity and conductance in oligothiophenes},

author = {Louis Van Nyvel and Irene Casademont-Reig and Jochen Eeckhoudt and Sergio Moles Quintero and Frank De Proft and Paul Geerlings and Mercedes Alonso},

doi = {10.1039/d5sc05918f},

issn = {2041-6539},

year  = {2026},

date = {2026-03-11},

urldate = {2026-03-11},

journal = {Chem. Sci.},

volume = {17},

number = {10},

pages = {5125--5144},

publisher = {Royal Society of Chemistry (RSC)},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Toldo2026,

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},

doi = {10.1039/d5sc09067a},

issn = {2041-6539},

year  = {2026},

date = {2026-03-11},

urldate = {2026-03-11},

journal = {Chem. Sci.},

volume = {17},

number = {10},

pages = {5029--5037},

publisher = {Royal Society of Chemistry (RSC)},

keywords = {IT2067, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Anàlisi de la correlació electrònica mitjançant funcions intraculars Electronic correlation analysis using intracule functions},

author = {Ylla M. and Ramos-Cordoba E. and Matito E},

year  = {2025},

date = {2025-10-14},

journal = {Rev. Soc. Cat. Quim.},

volume = {24},

pages = {51},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001572286500001,

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},

doi = {10.1021/acs.jctc.5c01167},

issn = {1549-9618},

year  = {2025},

date = {2025-10-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {19},

pages = {9601-9611},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Casademont-Reig2025,

title = {Pursuit of singlet fission fulvene candidates using inverse design},

author = {Irene Casademont-Reig and Roger Monreal-Corona and Eline Desmedt and Freija De Vleeschouwer and Mercedes Alonso},

doi = {10.1039/d4dd00389f},

issn = {2635-098X},

year  = {2025},

date = {2025-08-06},

urldate = {2025-08-06},

journal = {Digital Discovery},

volume = {4},

number = {8},

pages = {2156--2174},

publisher = {Royal Society of Chemistry (RSC)},

keywords = {EJ1584, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001493129400001,

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},

doi = {10.1039/d5sc02644j},

issn = {2041-6520},

year  = {2025},

date = {2025-06-01},

journal = {CHEMICAL SCIENCE},

volume = {16},

number = {24},

pages = {10826-10832},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2025,

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},

doi = {10.1063/5.0250636},

issn = {1089-7690},

year  = {2025},

date = {2025-03-28},

volume = {162},

number = {12},

publisher = {AIP Publishing},

abstract = {Economical multireference (MR) diagnostics are essential for high-throughput computational studies, enabling the rapid and accurate identification of molecules affected by nondynamic correlation within large molecular datasets. Although various MR diagnostics have been proposed, benchmarking studies that help identify the criteria for an effective diagnostic are still scarce. In this article, we examine a wide range of correlation measures to evaluate their potential as MR diagnostics. We identify a small set of valid size-intensive correlation measures based on maximum metrics, exhibiting similar predictive values. Among these, we highlight INDmax, which offers an easy interpretation: it captures the largest deviation of a natural orbital occupancy from the boundary values corresponding to a single-reference wave function. No energy-based correlation measure was found suitable for constructing MR diagnostics. Finally, we demonstrate how average correlation measures, although not suitable as MR diagnostics, can provide a more comprehensive view of electron correlation within the molecule.},

keywords = {EJ1584, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Grande‐Aztazi2024,

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},

doi = {10.1002/cphc.202400713},

issn = {1439-7641},

year  = {2025},

date = {2025-02-01},

journal = {ChemPhysChem},

volume = {26},

number = {3},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>A systematic investigation of the aromatic features of the electronic structures of a family of recently synthesized osmapentalene derivatives has been carried by means of indices derived from the calculated one‐electron density matrix of the corresponding geometry optimized compounds, and complemented by the analysis of the valence molecular orbitals and the delocalized bonding units emerging from the adaptive natural density partitioning method. The calculated delocalization indices between consecutive atom pairs, and normalized multicenter indices are very suggestive of the aromatic character of the equatorial fused carbon rings (except triangular ones) for all the members of the family. Since the electron‐delocalization based indices allow precise quantification of the aromaticity, differences of the aromatic character among the various members have also been highlighted, and have been found to be consistent with the magnetic based criteria indices reported earlier. Finally, the valence molecular orbitals along with the delocalized bonding units of the adaptive natural density partitioning indicate that the aromaticity of these compounds is sustained by either 10 or 14 <jats:italic>π</jats:italic> electrons, which satisfy the Hückel aromatic electron counting rule.</jats:p>},

keywords = {EJ1584, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001318484700001,

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},

doi = {10.1021/acs.inorgchem.4c03139},

issn = {0020-1669},

year  = {2024},

date = {2024-09-01},

journal = {INORGANIC CHEMISTRY},

volume = {63},

number = {39},

pages = {18251-18262},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001271118300001,

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},

doi = {10.1039/d4sc02269f},

issn = {2041-6520},

year  = {2024},

date = {2024-08-01},

journal = {CHEMICAL SCIENCE},

volume = {15},

number = {32},

pages = {12906-12921},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001273455300001,

title = {Can Aromaticity Be Evaluated Using Atomic Partitions Based on the 

 Hilbert-Space?},

author = {Joan Grebol-Tomas and Eduard Matito and Pedro Salvador},

doi = {10.1002/chem.202401282},

issn = {0947-6539},

year  = {2024},

date = {2024-08-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {30},

number = {44},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Escayola2024,

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},

doi = {10.1039/d4cp00484a},

issn = {1463-9084},

year  = {2024},

date = {2024-04-24},

journal = {Phys. Chem. Chem. Phys.},

volume = {26},

number = {16},

pages = {12619--12627},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {MCSCF natural orbitals and the corresponding number of (α/β) electrons and its aromaticity (Hückel), Baird odd-symmetry anti-aromaticity and Baird odd-symmetry aromaticity after applying Mandados rules.},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001197361000001,

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},

doi = {10.1021/acs.jctc.3c01339},

issn = {1549-9618},

year  = {2024},

date = {2024-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {20},

number = {8},

pages = {3144-3153},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Matito_2024_Local,

title = {Local descriptors of electron correlation},

author = {Matito, Eduard and Ramos-Cordoba, Eloy and Salvador, Pedro},

doi = {10.1021/acs.jctc.3c01073},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {J. Chem. Theory Comput.},

volume = {20},

pages = {1234–1245},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001159213000001,

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},

doi = {10.1021/acs.joc.3c02485},

issn = {0022-3263},

year  = {2024},

date = {2024-01-01},

journal = {JOURNAL OF ORGANIC CHEMISTRY},

volume = {89},

number = {4},

pages = {2459-2466},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2023,

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},

doi = {10.1021/acs.jctc.3c01073},

issn = {1549-9626},

year  = {2023},

date = {2023-12-29},

urldate = {2024-01-23},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {2},

pages = {721--727},

publisher = {American Chemical Society (ACS)},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001090640300001,

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},

doi = {10.1039/d3cp04276f},

issn = {1463-9076},

year  = {2023},

date = {2023-11-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {25},

number = {44},

pages = {30193-30197},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001052189300001,

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},

doi = {10.1039/d3tc02151c},

issn = {2050-7526},

year  = {2023},

date = {2023-09-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY C},

volume = {11},

number = {36},

pages = {12243-12253},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000988044800001,

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},

doi = {10.1039/d3cp00750b},

issn = {1463-9076},

year  = {2023},

date = {2023-05-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {25},

number = {20},

pages = {13978-13988},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000943602200001,

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},

doi = {10.1021/acs.jctc.2c01212},

issn = {1549-9618},

year  = {2023},

date = {2023-03-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {19},

number = {6},

pages = {1753-1764},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN3,

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},

url = {<Go to ISI>://WOS:000867834000001},

doi = {10.1002/qua.27019},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {3},

note = {Telleria-Allika, Xabier Ugalde, Jesus M. Matito, Eduard Ramos-Cordoba, Eloy Rodriguez-Mayorga, Mauricio Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matito, Eduard/A-6532-2009; Ramos Cordoba, Eloy/D-2830-2013 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matito, Eduard/0000-0001-6895-4562; Ramos Cordoba, Eloy/0000-0002-6558-7821 

1097-461x},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000891207300001,

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},

doi = {10.1002/chem.202202264},

issn = {0947-6539},

year  = {2023},

date = {2023-01-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {29},

number = {6},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000893643400001,

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},

doi = {10.1039/d2cp05221k},

issn = {1463-9076},

year  = {2022},

date = {2022-12-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {48},

pages = {29333-29337},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000888825300001,

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},

doi = {10.1039/d2cp02706b},

issn = {1463-9076},

year  = {2022},

date = {2022-12-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {47},

pages = {28934-28943},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000822962700001,

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},

doi = {10.1002/anie.202206836},

issn = {1433-7851},

year  = {2022},

date = {2022-09-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {61},

number = {36},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000822364100001,

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},

doi = {10.1021/acs.jpclett.2c01278},

issn = {1948-7185},

year  = {2022},

date = {2022-06-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {13},

number = {25},

pages = {5963-5968},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000797245500001,

title = {Natural range separation of the Coulomb hole},

author = {Mireia Via-Nadal and Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1063/5.0085284},

issn = {0021-9606},

year  = {2022},

date = {2022-05-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {156},

number = {18},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000763089700036,

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},

doi = {10.1021/acs.jctc.1c01056},

issn = {1549-9618},

year  = {2022},

date = {2022-02-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {18},

number = {2},

pages = {1046-1060},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000684202800001,

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},

doi = {10.1002/anie.202108997},

year  = {2021},

date = {2021-11-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {60},

number = {45},

pages = {24080-24088},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000697246400001,

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},

doi = {10.1039/d1cp02500g},

issn = {1463-9076},

year  = {2021},

date = {2021-10-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {23},

number = {37},

pages = {21227-21239},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000662192300014,

title = {How Many Electrons Does a Molecular Electride Hold?},

author = {Sebastian P. Sitkiewicz and Eloy Ramos-Cordoba and Josep M. Luis and Eduard Matito},

doi = {10.1021/acs.jpca.1c02760},

issn = {1089-5639},

year  = {2021},

date = {2021-06-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {125},

number = {22},

pages = {4819-4835},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000631864100001,

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},

doi = {10.1002/anie.202100261},

year  = {2021},

date = {2021-04-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {60},

number = {18},

pages = {10255-10265},

keywords = {MolEles-KT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000556485900006,

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},

doi = {10.1039/d0cp02992k},

issn = {1463-9076},

year  = {2020},

date = {2020-08-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {22},

number = {29},

pages = {16579-16594},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000544281500024,

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},

doi = {10.1039/d0cc02525a},

issn = {1359-7345},

year  = {2020},

date = {2020-06-01},

journal = {CHEMICAL COMMUNICATIONS},

volume = {56},

number = {48},

pages = {6583-6586},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000540513500007,

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},

doi = {10.1039/d0cp01291b},

issn = {1463-9076},

year  = {2020},

date = {2020-06-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {22},

number = {21},

pages = {11871-11880},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000515384800281,

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},

doi = {10.3390/molecules25030711},

year  = {2020},

date = {2020-02-01},

journal = {MOLECULES},

volume = {25},

number = {3},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000473675400001,

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},

doi = {10.1002/jcc.26003},

issn = {0192-8651},

year  = {2019},

date = {2019-10-01},

journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},

volume = {40},

number = {26},

pages = {2248-2283},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000476603700011,

title = {Partition of optical properties into orbital contributions},

author = {Sebastian P. Sitkiewicz and Mauricio Rodriguez-Mayorga and Josep M. Luis and Eduard Matito},

doi = {10.1039/c9cp02662b},

issn = {1463-9076},

year  = {2019},

date = {2019-07-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {21},

number = {28},

pages = {15380-15391},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000476694300032,

title = {Singling Out Dynamic and Nondynamic Correlation},

author = {Mireia Via-Nadal and Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1021/acs.jpclett.9b01376},

issn = {1948-7185},

year  = {2019},

date = {2019-07-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {10},

number = {14},

pages = {4032-4037},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000471728500013,

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},

doi = {10.1021/acs.jctc.9b00139},

issn = {1549-9618},

year  = {2019},

date = {2019-06-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {15},

number = {6},

pages = {3570-3579},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN16,

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},

url = {<Go to ISI>://WOS:000472717000004},

doi = {10.1002/open.201800235},

issn = {2191-1363},

year  = {2019},

date = {2019-01-01},

journal = {Chemistryopen},

volume = {8},

number = {4},

pages = {411-417},

note = {Rodriguez-Mayorga, Mauricio Ramos-Cordoba, Eloy Lopez, Xabier Sola, Miquel Ugalde, Jesus M. Matito, Eduard 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Ramos-Cordoba, Eloy/D-2830-2013; Rodriguez Mayorga, Mauricio/AHB-2658-2022; Matito, Eduard/A-6532-2009; Solà, Miquel/A-6155-2009 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Ramos-Cordoba, Eloy/0000-0002-6558-7821; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787; Matito, Eduard/0000-0001-6895-4562; Solà, Miquel/0000-0002-1917-7450},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000447370600030,

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},

doi = {10.1039/c8cp03737j},

issn = {1463-9076},

year  = {2018},

date = {2018-09-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {20},

number = {36},

pages = {23467-23479},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000444190500005,

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},

doi = {10.1039/c8dt01341a},

issn = {1477-9226},

year  = {2018},

date = {2018-08-01},

journal = {DALTON TRANSACTIONS},

volume = {47},

number = {29},

pages = {9592-9607},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000438198000022,

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},

doi = {10.1002/chem.201800878},

issn = {0947-6539},

year  = {2018},

date = {2018-07-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {24},

number = {39},

pages = {9853-9859},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000430023200030,

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},

doi = {10.1021/acs.jctc.8b00164},

issn = {1549-9618},

year  = {2018},

date = {2018-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {14},

number = {4},

pages = {2155-2164},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000435539905536,

title = {DFT functional calibration from highly-accurate energies and densities 

 at different correlation regimes},

author = {Eduard Matito},

issn = {0065-7727},

year  = {2018},

date = {2018-03-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {255},

note = {255th National Meeting and Exposition of the American-Chemical-Society 

 (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, MAR 18-22, 

 2018},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000435537706575,

title = {Weak and strong correlation contributions to the Coulomb Hole},

author = {Eduard Matito},

issn = {0065-7727},

year  = {2018},

date = {2018-03-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {255},

note = {255th National Meeting and Exposition of the American-Chemical-Society 

 (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, MAR 18-22, 

 2018},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN113,

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},

url = {<Go to ISI>://WOS:000426221000010},

doi = {10.1021/acs.jpca.7b12556},

issn = {1089-5639},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Chemistry A},

volume = {122},

number = {7},

pages = {1916-+},

note = {Rodriguez-Mayorga, M. Via-Nadal, M. Sola, M. Ugalde, J. M. Lopez, X. Matito, E. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Solà, Miquel/A-6155-2009; Matito, Eduard/A-6532-2009; Rodriguez Mayorga, Mauricio/AHB-2658-2022 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Solà, Miquel/0000-0002-1917-7450; Matito, Eduard/0000-0001-6895-4562; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787 

1520-5215},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000423505500065,

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},

doi = {10.1039/c7cp07581b},

issn = {1463-9076},

year  = {2018},

date = {2018-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {20},

number = {4},

pages = {2787-2796},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000419110500003,

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},

doi = {10.1002/anie.201709515},

issn = {1433-7851},

year  = {2018},

date = {2018-01-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {57},

number = {2},

pages = {412-416},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000417671500058,

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},

doi = {10.1021/acs.jpcc.7b08668},

issn = {1932-7447},

year  = {2017},

date = {2017-12-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY C},

volume = {121},

number = {48},

pages = {27118-27125},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000414951500001,

title = {Salient signature of van der Waals interactions},

author = {Mireia Via-Nadal and Mauricio Rodriguez-Mayorga and Eduard Matito},

doi = {10.1103/PhysRevA.96.050501},

issn = {2469-9926},

year  = {2017},

date = {2017-11-01},

journal = {PHYSICAL REVIEW A},

volume = {96},

number = {5},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000410585900049,

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},

doi = {10.1039/c7cp03349d},

issn = {1463-9076},

year  = {2017},

date = {2017-09-01},

urldate = {2017-09-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {19},

number = {35},

pages = {24029-24041},

keywords = {NOFT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000403530100031,

title = {Local Descriptors of Dynamic and Nondynamic Correlation},

author = {Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1021/acs.jctc.7b00293},

issn = {1549-9618},

year  = {2017},

date = {2017-06-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {13},

number = {6},

pages = {2705-2711},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000399164400036,

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},

doi = {10.1039/c7cp00092h},

issn = {1463-9076},

year  = {2017},

date = {2017-04-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {19},

number = {14},

pages = {9669-9675},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000395526600040,

title = {Electron correlation effects in third-order densities},

author = {Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Ferran Feixas and Eduard Matito},

doi = {10.1039/c6cp07616e},

issn = {1463-9076},

year  = {2017},

date = {2017-02-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {19},

number = {6},

pages = {4522-4529},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000393128700021,

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},

doi = {10.1039/c6ob02288j},

issn = {1477-0520},

year  = {2017},

date = {2017-01-01},

journal = {ORGANIC & BIOMOLECULAR CHEMISTRY},

volume = {15},

number = {2},

pages = {435-441},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000390320300003,

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},

doi = {10.1139/cjc-2016-0203},

issn = {0008-4042},

year  = {2016},

date = {2016-12-01},

journal = {CANADIAN JOURNAL OF CHEMISTRY},

volume = {94},

number = {12, SI},

pages = {998-1001},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000389224000028,

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},

doi = {10.1002/anie.201609497},

issn = {1433-7851},

year  = {2016},

date = {2016-12-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {55},

number = {49},

pages = {15344-15346},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000382107200065,

title = {Separation of dynamic and nondynamic correlation},

author = {Eloy Ramos-Cordoba and Pedro Salvador and Eduard Matito},

doi = {10.1039/c6cp03072f},

issn = {1463-9076},

year  = {2016},

date = {2016-09-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {18},

number = {34},

pages = {24015-24023},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000382131900001,

title = {Exact exchange-correlation functional for the infinitely stretched 

 hydrogen molecule},

author = {E. Matito and D. Casanova and X. Lopez and J. M. Ugalde},

doi = {10.1007/s00214-016-1982-x},

issn = {1432-881X},

year  = {2016},

date = {2016-08-01},

journal = {THEORETICAL CHEMISTRY ACCOUNTS},

volume = {135},

number = {9},

keywords = {MolEles-KT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000381408700001,

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},

doi = {10.1007/s00214-016-1957-y},

issn = {1432-881X},

year  = {2016},

date = {2016-08-01},

journal = {THEORETICAL CHEMISTRY ACCOUNTS},

volume = {135},

number = {9},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000375623100030,

title = {An electronic aromaticity index for large rings},

author = {Eduard Matito},

doi = {10.1039/c6cp00636a},

issn = {1463-9076},

year  = {2016},

date = {2016-05-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {18},

number = {17},

pages = {11839-11846},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000373947100046,

title = {Bonding description of the Harpoon mechanism},

author = {Mauricio Rodriguez-Mayorga and Eloy Ramos-Cordoba and Pedro Salvador and Miquel Sola and Eduard Matito},

doi = {10.1080/00268976.2015.1121297},

issn = {0026-8976},

year  = {2016},

date = {2016-04-01},

journal = {MOLECULAR PHYSICS},

volume = {114},

number = {7-8, SI},

pages = {1345-1355},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000375113300022,

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},

doi = {10.1002/anie.201600706},

issn = {1433-7851},

year  = {2016},

date = {2016-04-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {55},

number = {18},

pages = {5531-5535},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000431903806109,

title = {New index for dynamic electron correlation},

author = {Eloy Ramos-Cordoba and Pedro Salvador and Eduard Matito},

issn = {0065-7727},

year  = {2016},

date = {2016-03-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {251},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000369806000003,

title = {Robust validation of approximate 1-matrix functionals with few-electron  harmonium atoms},

author = {Jerzy Cioslowski and Mario Piris and Eduard Matito},

doi = {10.1063/1.4936583},

issn = {0021-9606},

year  = {2015},

date = {2015-12-01},

urldate = {2015-12-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {143},

number = {21},

keywords = {NOFT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000364235800012,

title = {H4: A challenging system for natural orbital functional  approximations},

author = {Eloy Ramos-Cordoba and Xabier Lopez and Mario Piris and Eduard Matito},

doi = {10.1063/1.4934799},

issn = {0021-9606},

year  = {2015},

date = {2015-10-01},

urldate = {2015-10-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {143},

number = {16},

keywords = {NOFT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000357027300003,

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},

doi = {10.1002/chem.201501350},

issn = {0947-6539},

year  = {2015},

date = {2015-06-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {21},

number = {27},

pages = {9610-9614},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000349591600020,

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},

doi = {10.1016/j.comptc.2014.09.030},

issn = {2210-271X},

year  = {2015},

date = {2015-02-01},

journal = {COMPUTATIONAL AND THEORETICAL CHEMISTRY},

volume = {1053},

number = {SI},

pages = {173-179},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000352271900009,

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},

doi = {10.1039/c4dt03445g},

issn = {1477-9226},

year  = {2015},

date = {2015-01-01},

journal = {DALTON TRANSACTIONS},

volume = {44},

number = {15},

pages = {6740-6747},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000351056200029,

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},

doi = {10.1039/c5cc00215j},

issn = {1359-7345},

year  = {2015},

date = {2015-01-01},

journal = {CHEMICAL COMMUNICATIONS},

volume = {51},

number = {23},

pages = {4865-4868},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000360654900005,

title = {Quantifying aromaticity with electron delocalisation measures},

author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},

doi = {10.1039/c5cs00066a},

issn = {0306-0012},

year  = {2015},

date = {2015-01-01},

journal = {CHEMICAL SOCIETY REVIEWS},

volume = {44},

number = {18},

pages = {6434-6451},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000346662700002,

title = {Two new constraints for the cumulant matrix},

author = {Eloy Ramos-Cordoba and Pedro Salvador and Mario Piris and Eduard Matito},

doi = {10.1063/1.4903449},

issn = {0021-9606},

year  = {2014},

date = {2014-12-01},

urldate = {2014-12-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {141},

number = {23},

keywords = {NOFT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000340351200018,

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},

doi = {10.1021/ct5002736},

issn = {1549-9618},

year  = {2014},

date = {2014-08-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {10},

number = {8},

pages = {3055-3065},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000349165104725,

title = {New stringent conditions for the cumulant matrix},

author = {Eduard Matito and Eloy Ramos-Cordoba and Mario Piris and Pedro Salvador},

issn = {0065-7727},

year  = {2014},

date = {2014-08-01},

urldate = {2014-08-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {248},

organization = {Amer Chem Soc},

note = {248th National Meeting of the American-Chemical-Society (ACS), San 

 Francisco, CA, AUG 10-14, 2014},

keywords = {NOFT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@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},

issn = {0065-7727},

year  = {2014},

date = {2014-08-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {248},

organization = {Amer Chem Soc},

note = {248th National Meeting of the American-Chemical-Society (ACS), San 

 Francisco, CA, AUG 10-14, 2014},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@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},

issn = {0065-7727},

year  = {2014},

date = {2014-08-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {248},

organization = {Amer Chem Soc},

note = {248th National Meeting of the American-Chemical-Society (ACS), San 

 Francisco, CA, AUG 10-14, 2014},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000340712200036,

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},

doi = {10.1063/1.4891301},

issn = {0021-9606},

year  = {2014},

date = {2014-07-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {141},

number = {4},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000334080800012,

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},

doi = {10.1002/chem.201304685},

issn = {0947-6539},

year  = {2014},

date = {2014-04-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {20},

number = {16},

pages = {4583-4590},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000318044900001,

title = {Metalloaromaticity},

author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},

doi = {10.1002/wcms.1115},

issn = {1759-0876},

year  = {2013},

date = {2013-03-01},

journal = {WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE},

volume = {3},

number = {2},

pages = {105-122},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000326747200016,

title = {Benchmark calculations of metal carbonyl cations: relativistic 

 vs. electron correlation effects},

author = {Eduard Matito and Pedro Salvador and Jacek Styszynski},

doi = {10.1039/c3cp51798e},

issn = {1463-9076},

year  = {2013},

date = {2013-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {15},

number = {46},

pages = {20080-20090},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000304303500013,

title = {The three-electron harmonium atom: The lowest-energy doublet and 

 quadruplet states},

author = {Jerzy Cioslowski and Krzysztof Strasburger and Eduard Matito},

doi = {10.1063/1.4717461},

issn = {0021-9606},

year  = {2012},

date = {2012-05-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {136},

number = {19},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000302487700012,

title = {Toward a Unique Definition of the Local Spin},

author = {Eloy Ramos-Cordoba and Eduard Matito and Istvan Mayer and Pedro Salvador},

doi = {10.1021/ct300050c},

issn = {1549-9618},

year  = {2012},

date = {2012-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {8},

number = {4},

pages = {1270-1279},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000300837100007,

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},

doi = {10.1002/chem.201102326},

issn = {0947-6539},

year  = {2012},

date = {2012-03-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {18},

number = {10},

pages = {2787-2791},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000324475104702,

title = {Chemical bonding and aromaticity from electronic delocalization 

 descriptors},

author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},

issn = {0065-7727},

year  = {2012},

date = {2012-03-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {243},

organization = {Amer Chem Soc, Div Polymer Chem Inc; Amer Chem Soc},

note = {11th International Biorelated Polymer Symposium / 243rd National Spring 

 Meeting of the American-Chemical-Society (ACS), San Diego, CA, MAR 

 25-29, 2012},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000310005700015,

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},

doi = {10.1039/c2cp42210g},

issn = {1463-9076},

year  = {2012},

date = {2012-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {14},

number = {43},

pages = {14850-14859},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000310153300006,

title = {Local spins: improved Hilbert-space analysis},

author = {Eloy Ramos-Cordoba and Eduard Matito and Pedro Salvador and Istvan Mayer},

doi = {10.1039/c2cp42513k},

issn = {1463-9076},

year  = {2012},

date = {2012-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {14},

number = {44},

pages = {15291-15298},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN67,

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},

url = {<Go to ISI>://WOS:000307478800011},

doi = {10.1021/ct300414t},

issn = {1549-9618},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Journal of Chemical Theory and Computation},

volume = {8},

number = {8},

pages = {2646-2652},

note = {Lopez, Xabier Ruiperez, Fernando Piris, Mario Matxain, Jon M. Matito, Eduard Ugalde, Jesus M. 

Matito, Eduard/A-6532-2009; Ugalde, Jesus/M-2771-2014; Ruiperez, Fernando/H-9744-2013; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014 

Matito, Eduard/0000-0001-6895-4562; Ugalde, Jesus/0000-0001-8980-9751; Ruiperez, Fernando/0000-0002-5585-245X; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649 

1549-9626},

keywords = {NOFT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000296685500025,

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},

doi = {10.1021/jp203465h},

issn = {1089-5639},

year  = {2011},

date = {2011-11-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {115},

number = {45, SI},

pages = {12659-12666},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000296685500004,

title = {New Link between Conceptual Density Functional Theory and Electron 

 Delocalization},

author = {Eduard Matito and Mihai V. Putz},

doi = {10.1021/jp200731d},

issn = {1089-5639},

year  = {2011},

date = {2011-11-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {115},

number = {45, SI},

pages = {12459-12462},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000296685500071,

title = {Understanding Conjugation and Hyperconjugation from Electronic 

 Delocalization Measures},

author = {Ferran Feixas and Eduard Matito and Jordi Poater and Miquel Sola},

doi = {10.1021/jp205152n},

issn = {1089-5639},

year  = {2011},

date = {2011-11-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {115},

number = {45, SI},

pages = {13104-13113},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000298668600001,

title = {Electron Delocalization in Organic Chemistry},

author = {Eduard Matito and Prof Sola},

doi = {10.2174/138527211797636192},

issn = {1385-2728},

year  = {2011},

date = {2011-10-01},

journal = {CURRENT ORGANIC CHEMISTRY},

volume = {15},

number = {20},

pages = {3554},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000289315700044,

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},

doi = {10.1021/ct2001123},

issn = {1549-9618},

year  = {2011},

date = {2011-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {7},

number = {4},

pages = {1231},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000289315700015,

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},

doi = {10.1021/ct200053z},

issn = {1549-9618},

year  = {2011},

date = {2011-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {7},

number = {4},

pages = {915-920},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000287748900005,

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},

doi = {10.1007/s00214-010-0805-8},

issn = {1432-881X},

year  = {2011},

date = {2011-03-01},

journal = {THEORETICAL CHEMISTRY ACCOUNTS},

volume = {128},

number = {4-6},

pages = {419-431},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000288597700069,

title = {Note: The weak-correlation limit of the three-electron harmonium atom},

author = {Jerzy Cioslowski and Eduard Matito},

doi = {10.1063/1.3553558},

issn = {0021-9606},

year  = {2011},

date = {2011-03-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {134},

number = {11},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000291982804098,

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},

issn = {0065-7727},

year  = {2011},

date = {2011-03-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {241},

organization = {Amer Chem Soc},

note = {241st National Meeting and Exposition of the American-Chemical-Society 

 (ACS), Anaheim, CA, MAR 27-31, 2011},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000285426400002,

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},

doi = {10.1002/jcc.21621},

issn = {0192-8651},

year  = {2011},

date = {2011-02-01},

journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},

volume = {32},

number = {3},

pages = {386-395},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000297071400021,

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},

doi = {10.1039/c1cp22239b},

issn = {1463-9076},

year  = {2011},

date = {2011-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {13},

number = {46},

pages = {20690-20703},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000285312300020,

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},

doi = {10.1002/jcc.21672},

issn = {0192-8651},

year  = {2011},

date = {2011-01-01},

journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},

volume = {32},

number = {2},

pages = {372-373},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000282840600017,

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},

doi = {10.1021/ct100229f},

issn = {1549-9618},

year  = {2010},

date = {2010-10-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {6},

number = {10},

pages = {3162-3175},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000281693000011,

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},

doi = {10.1021/ct100304c},

issn = {1549-9618},

year  = {2010},

date = {2010-09-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {6},

number = {9},

pages = {2701-2705},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000281693000016,

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},

doi = {10.1021/ct1003548},

issn = {1549-9618},

year  = {2010},

date = {2010-09-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {6},

number = {9},

pages = {2736-2742},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@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},

issn = {0065-7727},

year  = {2010},

date = {2010-08-01},

journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},

volume = {240},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000208831700030,

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},

doi = {10.3390/sym2021156},

year  = {2010},

date = {2010-06-01},

journal = {SYMMETRY-BASEL},

volume = {2},

number = {2},

pages = {1156-1179},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000276558100014,

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},

doi = {10.1021/ct100034p},

issn = {1549-9618},

year  = {2010},

date = {2010-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {6},

number = {4},

pages = {1118-1130},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000275189400023,

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},

doi = {10.1021/ct900641w},

issn = {1549-9618},

year  = {2010},

date = {2010-03-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {6},

number = {3},

pages = {839-850},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000279098300028,

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},

doi = {10.1039/b924972a},

issn = {1463-9076},

year  = {2010},

date = {2010-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {12},

number = {26},

pages = {7126-7137},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000278824400021,

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},

doi = {10.1039/b926389f},

issn = {1463-9076},

year  = {2010},

date = {2010-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {12},

number = {25},

pages = {6712-6716},

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}