Publications in green are freely available (either preprint or postprint).
124.- Escayola S., Labella J., Szczepanik D.W., Poater A., Torres T., Solà M., Matito E.; From (Sub)Porphyrin to (Sub)Phthalocyanine: Aromaticity Signatures in the UV-Vis Absorption Spectra. (submitted)
123.- Orozco-Ic M., Soriano-Agueda L., Sundholm D., Matito E., Merino G.; Core-Electron Contributions to the Magnetic Response of Molecules with Heavy Elements and their Significance in Aromaticity Assessments. (submitted)
122.- Mercero J.M., Matito E., Grande-Aztatzi R., Ugalde J.; The Aromaticity of Osmapentalenes Derivatives. An Analysis Based on Electron-density Based indices. (submitted)
121.- Grèbol-Tomàs J., Matito E., Salvador P..; Can Aromaticity be Evaluated Using Atomic Partitions based on the Hilbert-space? (submitted)
120.- Escayola S., Jimenez-Izal E., Ugalde J., Matito E., Grande-Aztatzi R., Mercero J.; Unveiling the Quantum Secrets of Triel Metal Triangles: A Tale of Stability, Aromaticity, and Relativistic Effects. Phys. Chem. Chem. Phys. 16, 12619 (2024) doi:10.1039/D4CP00484A open access
119.- Sitkiewicz S.P., Ferradás R.R., Ramos-Cordoba, E., Zalesny R., Matito E., Luis J.M.; Spurious Oscillations Caused by Density Functional Appproximations: Who is to blame, Exchange or Correlation? J. Chem. Theory Comput. 20, 3144 (2024) doi:10.1021/acs.jctc.3c01339 open-access
118.- Orozco-Ic M., Soriano-Agueda L., Escayola S., Merino G., Sundholm D., Matito E.; Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study. J. Org. Chem. 89, 2459 (2024) doi:10.1021/acs.joc.3c02485
117.- Xu X., Soriano-Agueda L., Lopez X., Ramos-Cordoba E., Matito E.; An All-Purpose Measure of Electron Correlation for Multireference Diagnostics. J. Chem. Theory Comput. 20, 721 (2024) doi:10.1021/acs.jctc.3c01073 open-access
116.- Sitkiewicz S.P., Matito E.; Luis J.M., Zalesny R.; Pitfall in simulations of vibronic TD-DFT spectra: Diagnosis and assessment. Phys. Chem. Chem. Phys. 25, 30193 (2023) doi:10.1039/D3CP04276F open-access
115.- Paul S., Kitakado H., Suga K., Kotani R., Dey N., Venkatramani R., Matito E., Saito S., Dasgupta J., ; Triplet Conformation in Chromophore-Fused Cyclooctatetraene Dyes. J. Mater. Chem. C 11, 12243 (2023) doi:10.1039/D3TC02151C
114.- Naim C., Vangheluwe R., Ledoux-Rak B., Champagne B., Tonnelé C., Blanchard-Desce M., Matito E., Castet F.; Electric-field induced second harmonic generation of push-pull polyenic dyes: Experimental and theoretical characterizations. Phys. Chem. Chem. Phys. 25, 13978 (2023) doi:10.1039/D3CP00750B open-access
113.- Naim C., Besalú-Sala P., Zalesny R., Luis J.M., Castet F., Matito E.; Are accelerated and Enhanced Methods Accurate to Compute Linear and Nonlinear Optical Properties?. J. Chem. Theory Comput. 19, 1474 (2023) doi:10.1021/acs.jctc.2c01212 open-access
112.- Woller T., Casademont-Reig I., García V., Contreras-García J., Tiznado T., Torrent-Sucarrat M., Matito E., Alonso M., Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins. Chem. Eur. J. 29, e202202264 (2023) doi:10.1002/chem.202202264 open-access cover
111.- Telleria X., Ramos-Cordoba E., Rodríguez-Mayorga M., Matito E., Ugalde J.M., Lopez X.; Aufbau Principle and Triplet-Singlet in Spherical Hooke Atoms. Int. J. Quant. Chem. 123, e27019 (2023) authorea doi:10.1002/qua.27019 open-access
110.- García-Rodeja Y., Feixas F., Matito E., Solà M.; Three-center Electron Sharing Indices (3c-ESI) as a Tool to Differentiate among (An)agostic Interactions and Hydrogen Bonds in Transition Metal Complexes. Phys. Chem. Chem. Phys. 24, 29333 (2022) doi:10.1039/D2CP05221K
109.- Hillers-Bendtsen A.E., Kjeldal F.O, Ree N., Matito E., Mikkelsen K.V., Excited State Dynamics and Conjugation Effects of the Photoisomerization Reactions of Dihydroazulene. Phys. Chem. Chem. Phys. 24, 28934 (2022) doi:10.1039/D2CP02706B
108.- Casademont-Reig I., Soriano-Agueda L., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E. Reply to the Correspondence on "How Aromatic are Six-Porphyrin Nanorings? The Case of a Six-Porphyrin Nanoring". Angew. Chem. Int. Ed. 61, e202206836 (2022) chemrxiv doi:10.1002/anie.202206836 open-access
107.- Sitkiewicz S.P., Zalesny R., Ramos-Cordoba E., Luis J.M., Matito E.; How reliable are density functional approximations to compute vibrational spectroscopies? J. Phys. Chem. Lett. 13, 5963 (2022) doi:10.1021/acs.jpclett.2c01278 open-access cover
106.- Via-Nadal M., Rodríguez-Mayorga M., Ramos-Cordoba E., Matito E.; Natural Range Separation of the Coulomb Hole. J. Chem. Phys. 156, 184106 (2022) arxiv doi:10.1063/5.0085284
105.- Choluj M, Alam M.M., Beerepoot M.T.P., Sitkiewicz S., Matito E., Ruud K., Zalesny R., Choosing Bad Versus Worse: Predictions of Two-photon Absorption Strengths Based on Popular Density Functional Approximations. J. Chem. Theory Comput. 18, 1046-1060 (2022) doi:10.1021/acs.jctc.1c01056 open-access
104.- Casademont-Reig I., Guerrero-Avilés R., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E. How Aromatic are Molecular Nanorings? The Case of a Six-porphyrin nanoring. Angew. Chem. Int. Ed. 60, 24080 (2021) chemrxiv hot paper frontispiece doi:10.1002/anie.202108997 open-access
103.- Naim C., Castet F., Matito E., Impact of the Van der Waals Interactions on Structural and Nonlinear Optical Properties of Azobenzene Switches. Phys. Chem. Chem. Phys. 23, 21227 (2021) chemrxiv doi:10.1039/D1CP02500G
102.- Sitkiewicz S.P., Ramos-Cordoba E., Luis J.M., Matito E. How Many Electrons Holds a Molecular Electride? J. Phys. Chem. A 125, 22, 4819 (2021) Alexander Boldyrev Festschrift chemrxiv doi:10.1021/acs.jpca.1c02760
101.- Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.; Aromaticity descriptors based on electron delocalization. In Book: Aromaticity, Modern Computational Methods and Applications. Israel Fernández Ed., Elsevier, The Netherlands. Book Chapter (2021) doi:10.1016/B978-0-12-822723-7.00007-8
100.- Escayola S. Tonnelé C., Matito E., Poater A., Ottosson H., Solà M., Casanova D.; Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds. Angew. Chem. Int. Ed. 60, 10255 (2021) chemrxiv doi:10.1002/anie.202100261
99.- Besalú-Sala P., Salvador P., Matito E., Luis J.M.; New Density Functional for the Calculation of Second Hyperpolarizabilities. Rev. Soc. Cat. Quim. 19, 11871 (2020) doi:10.2436/20.2003.01.114 open-access
98.- Lescos L., Sitkiewicz S.P., Beaujean P., Blanchard-Desce M., Champagne B., Matito E., Castet F.; Performance of DFT Functionals for Calculating the Second-Order Nonlinear Optical Properties of Dipolar Merocyanines. Phys. Chem. Chem. Phys. 22, 16579 (2020) doi:10.1039/D0CP02992K
97.- Wang Z.-C., Tkachenko N.V., Qiao L. Matito E., Muñoz-Castro A., Boldyrev A.I., Sun Z.-M.; All-Metal sigma-Antiaromaticity in Dimeric Cluster Anion {[CuGe9Mes]2}4-. Chem. Comm. 56, 6583 (2020) doi:10.1039/d0cc02525a
96.- Besalú-Sala P., Sitkiewicz S.P., Salvador P., Matito E., Luis J.M.; New Optimally-Tuned Range-Separation Density Functional for the Accurate Calculation of Electronic Second Hyperpolarizabilities. Phys. Chem. Chem. Phys. 22, 11871 (2020) doi:10.1039/D0CP01291B
95.- Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.; How Do the Hückel and the Baird Rules Fade Away in Annulenes? Molecules 25, 711 (2020) doi:10.3390/molecules25030711
94.- Andrés J., Ayers P.W., Boto R.A., Carbó-Dorca R., Chermette H., Cioslowski J., Contreras-García J., Cooper D.L. Frenking G., Gatti C., Heidar-Zadeh F., Joubert L., Martín Pendás A., Matito E., Mayer I., Misquitta A.J., Mo Y., Pilmé J., Popelier P.L.A., Rahm M., Ramos-Cordoba E., Salvador P., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Szalewicz K., Weinhold F., Zins E.-L.; Nine Questions in Energy Decomposition Analysis. J. Comp. Chem. 40, 2248 (2019) doi:10.1002/jcc.26003
93.- Sitkiewicz S.P., Rodríguez-Mayorga M., Luis J.M. , Matito E.; Partition of Optical Properties into Orbital Contributions. Phys. Chem. Chem. Phys. 21, 15380 (2019) arxiv doi:10.1039/c9cp02662b
92.- Via-Nadal M., Rodríguez-Mayorga M., Ramos-Cordoba E., Matito E.; Singling Out Dynamic and Nondynamic Correlation. J. Phys. Chem. Lett. 10, 4032 (2019) arxiv cover
doi:10.1021/acs.jpclett.9b01376
91.- Zalesny R., Medved M., Sitkiewicz S., Matito E., Luis J.M.; Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes. J. Chem. Theory Comput. 15, 3570 (2019) doi:10.1021/acs.jctc.9b00139
90.- Rodríguez-Mayorga M., Ramos-Cordoba E., Lopez X., Solà M., Ugalde J. M., Matito E.; The Coulomb Hole of the Ne Atom. ChemistryOpen 8, 411 (2019) cover arxiv open-access
doi:10.1002/open.201800235
89.- Van Doung L., Matito E., Solà M., Behzadi H., Momeni M. J., Nguyen M. T.; The Electronic Structure and Stability of Germanium Tubes Ge30H12 and Ge33H12. Phys. Chem. Chem. Phys. 20, 23467 (2018) doi:10.1039/c8cp03737j
88.- Dalla Torre G., Mujika J., Formoso E., Matito E., Ramos M., Lopez X.; Tuning the Affinity of Catechols and Salicylic Acids towards Al(III): Characterization of Al-Chelator Interactions. Dalton Trans. 47, 9557 (2018) cover doi:10.1039/c8dt01341a open-access
87.- El Bakouri O., Postils V., Garcia-Borràs M., Duran M., Luis J.M., Calvello S., Soncini A., Matito E., Feixas F., Solà M.; Metal Cluster Electrides: A New Type of Molecular Electrides with Delocalised Polyattractor Character. Chem. Eur. J. 24, 9853 (2018) doi:10.1002/chem.201800878
86.- Fortenberry R. C., Novak C. M., Layfield J. P., Matito E., Lee T. J.; Rovibrational Quantum Chemical Analysis of c-C3H2: Overcoming the Failure of Correlation for Out-of-Plane Motions. J. Chem. Theory Comput. 14, 2155 (2018) doi:10.1021/acs.jctc.8b00164
85.- Rodríguez-Mayorga M., Via-Nadal M., Solà M., Ugalde J. M., Lopez X., Matito E.; Electron-Pair Distribution in Chemical Bond Formation. J. Phys. Chem. A 122, 1916 (2018) Manuel Yáñez and Otilia Mó Festschrift doi:10.1021/acs.jpca.7b12556
84.- Casademont-Reig I., Woller T., Contreras-García J., Alonso M., Torrent-Sucarrat M., Matito E.; New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids. Phys. Chem. Chem. Phys. 20, 2787 (2018) doi:10.1039/C7CP07581B
83.- Braunschweig H., Dewhurst R.D., Jimenez-Halla J.O.C., Matito E., Muessig J.H.; Transition Metal pi-Ligation of a Tetrahalodiborane. Angew. Chem. Int. Ed. 57, 412 (2018) doi:10.1002/anie.201709515
82.- García-Fernández C., Sierda E., Abadía M., Bugenhagen B., Prosenc M. H., Wiesendanger R., Bazarnik M., Ortega J. E., Brede J., Matito E., Arnau A.; Exploring the Relation between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers. J. Phys. Chem. C 121, 27118 (2017) doi:10.1021/acs.jpcc.7b08668
81.- Via-Nadal M., Rodriguez-Mayorga M., Matito E.; Salient Signature of van der Waals interactions. Phys. Rev. A rapid comm. 96, 050501 (R) (2017) arxiv
doi:10.1103/PhysRevA.96.050501
80.- Rodriguez-Mayorga M., Ramos-Cordoba E., Via-Nadal M., Piris M., Matito E.; Comprehensive Benchmarking of Natural Orbital Functional Approximations. Phys. Chem. Chem. Phys. 19, 24029 (2017) doi:10.1039/C7CP03349D
79.- Ramos-Cordoba E., Matito E.; Local Descriptors of Dynamic and Nondynamic Correlation. J. Chem. Theory Comput. 13, 2705 (2017) open-access doi:10.1021/acs.jctc.7b00293
78.- Grande-Aztatzi R., Mercero J.M., Matito E., Frenking G., Ugalde J.M.; The Aromaticity of dicupra[10]annulenes. Phys. Chem. Chem. Phys. 19, 9669 (2017) doi:10.1039/c7cp00092h
77.- Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F., Matito E.; Electron Correlation Effects in Third-Order Densities. Phys. Chem. Chem. Phys. 19, 4522 (2017) doi:10.1039/C6CP07616E
76.- López R.V., Faza O.N., Matito E., Lopez C.S.; Cycloreversion of the CO2 Trimer: a Paradigmatic Pseudopericyclic [2+2+2] Cycloaddition Reaction. Org. Biomol. Chem. 15, 435 (2017)
doi:10.1039/C6OB02288J
75.- Mercero J.M., Rodríguez-Mayorga M., Matito E., Lopez X., Ugalde J.M.; The Electron-pair Density Distribution of the 1,3∏u Excited States of H2. Can. J. Chem. 94, 998 (2016) arxiv
doi:10.1139/cjc-2016-0203
74.- Popov I.A., Pan F.-X., You X.R., Li L.-J., Matito E., Sun Z.-.M., Liu C., Zhai H.-J. Boldyrev A.I.; Peculiar All-Metal σ-Aromaticity of [Au2Sb16]4− Anion in Solid State. Angew. Chem. Int. Ed. 55, 15344 (2016)
doi:10.1002/anie.201609497
73.- Matito E., Casanova D., Lopez X., Ugalde J.M.; Exact Exchange Functional for the Stretched Hydrogen Molecule. Theor. Chem. Acc. 135, 226 (2016) Alberto Vela Festschrift
arxiv doi:10.1007/s00214-016-1982-x
72.- Ruíz-González I., Matito E., Holguín-Gallego F. J., Francisco E., Martín Pendás A., Rocha-Rinza T.; Fermi and Coulomb Correlation Effects Upon the Interacting Quantum Atoms Energy Partition. Theor. Chem. Acc. 135, 209 (2016) Alberto Vela Festschrift
arxiv doi:10.1007/s00214-016-1957-y
71.- Ramos-Cordoba E., Salvador P., Matito E.; Separation of Dynamic and Nondynamic Correlation. Phys. Chem. Chem. Phys. 18, 24015 (2016) open-access
pdf doi:10.1039/C6CP03072F
70.- Min X., Popov I.A., Pan F.-X., Li L.-J., Matito E., Sun Z.-M., Wang L.-S., Boldyrev A.I.; All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions. Angew. Chem. Int. Ed. 55, 5531 (2016)
doi:10.1002/anie.201600706
Article highlighted in: Chemical & Engineering News
69.- Matito E.; Electronic Aromaticity Index For Large Rings. Phys. Chem. Chem. Phys. 18, 11839 (2016) arxiv doi:10.1039/C6CP00636A pdf
68.- Feixas F., Matito E., Poater J., Solà M.; Rules of Aromaticity. In Applications of Topological Methods in Molecular Chemistry. E. Alikhani, R. Chauvin, C. Lepetit and B. Silvi, Eds., Challenges and Advances in Computational Chemistry and Physics Series, Springer, Berlin, Vol. 22, Chapter 12, pp. 321-336 (2016) doi:10.1007/978-3-319-29022-5
67.- Rodriguez-Mayorga M., Ramos-Cordoba E., Salvador P., Solà M., Matito E.; Bonding description of the Harpoon Mechanism. Mol. Phys. 114, 1345 (2016) arxiv doi:10.1080/00268976.2015.1121297 pdf
66.- Cioslowski J., Piris M., Matito E.; Robust Validation of Approximate 1-Matrix Functionals With Few-Electron Harmonium Atoms. J. Chem. Phys. 143, 214101 (2015) arxiv doi:10.1063/1.4936583 pdf
65.- Ramos-Cordoba E., Lopez X., Piris M., Matito E.; H4: A Challenging System For Natural Orbital Functional Approximations J. Chem. Phys. 143, 164112 (2015) arxiv doi:10.1063/1.4934799 pdf
64.- Feixas F., Matito E., Poater J., Solà M.; Quantifying aromaticity with electron delocalization measures. Chem. Soc. Rev. 44, 6434-6451 (2015) doi:10.1039/C5CS00066A cover pdf
63.- Mercero J., Matito E., Ruiperez F., Infante I., Lopez X., Ugalde J.; The Electron Structure of the Al3- Anion. Is it Aromatic? Chem. Eur. J. 21, 9610 (2015) doi:10.1002/chem.201501350 VIP paper Frontispiece
62.- Jimenez-Halla J.O.C, Matito E., Solà M., Braunschweig H., Hörl C., Krummenacher I., Wahler J.; A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds. Dalton Trans. 44, 6740 (2015) doi:10.1039/C4DT03445G Selected as hot article by editor. pdf
61.- Postils V., Garcia-Borràs M., Solà M., Luis J.M., Matito E.; On the existence and characterization of molecular electrides. Chem. Comm. 51, 4865-4868 (2015) doi:10.1039/C5CC00215J pdf
Article highlighted in: ChemistryWorld
60.- Feixas F., Rodríguez-Mayorga M., Matito E., Solà M.; Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices. Comp. Theor. Chem. 1053, 173 (2015) doi:10.1016/j.comptc.2014.09.030
59.- Ramos-Cordoba E., Salvador P., Piris M., Matito E.; Two New Constraints for the Cumulant Matrix. J. Chem. Phys. 141, 234101 (2014) doi:10.1063/1.4903449 pdf
58.- Feixas F., Poater J., Matito E., Solà M.; Aromaticity of Organic and Inorganic Heterocycles, in Structure, Bonding and Reactivity of Heterocyclic compounds. Edited by Frank De Proft. Topics on Heterocyclic chemistry 38, 129-160. (2014) doi:10.1007/978-3-642-45149-2_5
57.- Feixas F., Solà M., Barroso J.M., Ugalde J.M., Matito E.; New approximation to the third-order density. Application to the calculation of correlated multicenter indices. J. Chem. Theory Comput. 10, 3055 (2014) doi:10.1021/ct5002736
56.- Cioslowski J., Strasburger K., Matito E.; Benchmark Calculations on the Lowest-Energy Singlet, Triplet, and Quintet States of the Four-Electron Harmonium Atom. J. Chem. Phys. 141, 044128 (2014) doi:10.1063/1.4891301 pdf
55.- Castro A.C., Osorio E., Cabellos J.L., Cerpa E., Matito E., Solà M., Swart M., Merino G.; Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches. Chem. Eur. J. 20, 4583 (2014) doi:10.1002/chem.201304685 Selected for inside cover.
54.- Matito E., Salvador P., Styszynski, J; Benchmark calculations of metal carbonyl cations: relativistic vs electron correlation effects. Phys. Chem. Chem. Phys. 15, 20080 (2013) doi:10.1039/C3CP51798E
53.- Feixas F., Matito E., Poater J., Solà M.; Metalloaromaticity. WIREs Comput. Mol. Sci. 3, 105 (2013) doi:10.1002/wcms.1115 Selected for the WATOC 2014 virtual issue.
52.- Ramos-Cordoba E., Matito E., Mayer I., Salvador P.; Local spins: improved Hilbert-space analysis. Phys. Chem. Chem. Phys. 14, 15291 (2012) doi:10.1039/cp42513k
51.- Islas R., Poater J., Matito E., Solà M.; The Molecular Structures of M2N22- (M and N = B, Al, and Ga) Clusters Using the Gradient Embedded Genetic Algorithm: a Strategy Towards the Design of New Molecules. Phys. Chem. Chem. Phys. 14, 14850 (2012) doi:10.1039/cp42210g pdf
50.- Lopez X., Ruipérez F., Piris M., Matxain J.M., Matito E., Ugalde J.M.; Performance of PNOF5 for radical formation reactions: Hydrogen abstraction, C-C and O-O homolytic bon cleavage in selected molecules. J. Chem. Theory Comput. 8, 2646 (2012) doi:10.1021/ct300414t
49.- Cioslowski J., Strasburger K., Matito E.; The three-electron harmonium: the lowest-energy doublet and quadruplet states. J. Chem. Phys. 136, 194112 (2012) doi:10.1063/1.4717461 pdf
48.- Ramos-Cordoba E., Matito E., Mayer I., Salvador P.; Toward a unique definition of the local spin. J. Chem. Theory Comput. 8, 1270 (2012) doi:10.1021/ct300050c
47.- Kundu S., Matito E., Walleck S., Heims F., Pfaff F.F., Rabay B., Luis J.M., Company A., Braun B., Glaser T., Ray K.; O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core. Chem. Eur. J. 18, 2787 (2012) doi:10.1002/chem.201102326
46.- Feixas F., Vandenbussche J., Bultinck P., Matito E., Solà M.; Electron Delocalization and Aromaticity in Low-Lying Excited States of Archetypal Organic Compounds. Phys. Chem. Chem. Phys. 13, 20690 (2011) doi:10.1039/c1cp22239b pdf
45.- Feixas F., Matito E., Poater J., Solà M.; Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures. J. Phys. Chem. A 115, 13104 (2011) Richard F.W. Bader Festschrift doi:10.1021/jp205152n
44.- Rimola A., Alí-Torres J., Rodríguez-Rodríguez C., González-Duarte P., Poater J., Matito E., Solà M., Sodupe M.; Ab initio design of chelating ligands relevant to Alzheimer's disease. Influence of metalloaromaticity. J. Phys. Chem. A 115, 12659 (2011) Richard F.W. Bader Festschrift
doi:10.1021/jp203465h
43.- Matito E., Putz M.V.; A new link between conceptual density functional theory and electron delocalization. J. Phys. Chem. A, 115, 12459 (2011) Richard F.W. Bader Festschrift
doi:10.1021/jp200731d
42.- Matito E., Solà M.; Electron Delocalization in Organic Chemistry: Editorial. Curr. Org. Chem. 15, 3554 (2011) link
41.- Cioslowski J., Matito E.; Benchmark FCI calculations on two lowest-energy states of the three-electron harmonium atom. J. Chem. Theory Comput. 7, 915 (2011) doi:10.1021/ct200053z
40.- Cioslowski J., Matito E.; The weak correlation limit of three-electron harmonium atom. J. Chem. Phys. 134, 116101 (2011) doi:10.1063/1.3553558 pdf
39.- Feixas F., Matito E., Duran M., Poater J., Solà M.; Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character. Theor. Chem. Acc. 128, 419 (2011)
doi:10.1007/s00214-010-0805-8
38.- Heyndrickx W., Salvador P., Bultinck P., Solà M., Matito E.; On the performance of 3D-space based atoms in molecules methods for electronic delocalization aromaticity indices. J. Comput. Chem. 32, 386 (2011)
doi:10.1002/jcc.21621
37.- Sparta M., Hansen M.B., Matito E., Seidler P., Toffoli D., Christiansen O.; Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations. J. Chem. Theory Comput. 6, 3162 (2010) doi:10.1021/ct100229f
36.- Feixas F., Matito E., Duran M., Solà M., Silvi B.; Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. J. Chem. Theory Comput. 6, 2736 (2010) doi:10.1021/ct1003548
35.- Castro A.C., Osorio E., Jiménez-Halla J.O.C., Matito E., Tiznado W., Merino G.; Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122- spherenes (E = Ge, Sn, Pb). J. Chem. Theory Comput. 6, 2701 (2010) doi:10.1021/ct100304c
34.- Mayer I., Matito E.; Calculation of Local Spins for Correlated Wavefunctions. Phys. Chem. Chem. Phys. 12, 11308 (2010) doi:10.1039/c004427j pdf
33.- Feixas F., Matito E., Solà M., Poater J.; Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of the Huckel's 4n+2 rule. Phys. Chem. Chem. Phys. 12, 7126 (2010) doi:10.1039/b924972a
32.- Matito E., Cioslowski J., Vyboishchikov S. F.; Properties of harmonium atoms from FCI calculations: calibration and benchmarks for the ground state of the two-electron species. Phys. Chem. Chem. Phys. 12, 6712 (2010) doi:10.1039/b926389f pdf
31.- Solà M., Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J.; A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity. Symmetry 2, 1156 (2010) doi:10.3390/sym2021156 pdf
30.- Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J., Solà M.; A test to evaluate the performance of aromaticity descriptors in all-metal and semi-metal clusters. An appraisal of electronic and magnetic indicators of aromaticity. J. Chem. Theory Comput. 6, 1118 (2010) doi:10.1021/ct100034p
29.- Sneskov K., Matito E., Kongsted J., Christiansen O.; Approximate inclusion of triples excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and N-methylacetamide. J. Chem. Theory Comput. 6, 839 (2010) doi:10.1021/ct900641w
28.- Jiménez-Halla J.O.C., Matito E., Blancafort L., Robles J., Solà M.; Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts. J. Comput. Chem. 30, 2764 (2009) doi:10.1002/jcc.21291; J. Comput. Chem. 32, 372 (2011) doi:10.1002/jcc.21672
27.- Seidler P., Matito E., Christiansen O.; Vibrational Coupled Cluster Theory with Full Two-mode and Approximate Three-mode Couplings. J. Chem. Phys. 131, 034115 (2009) doi:10.1063/1.3158946 pdf
26.- Matito E., Barroso J.M., Besalú E., Christiansen O., Luis J.M.; The Vibrational Auto-adjusting Perturbation Theory (VAPT). Theor. Chem. Acc. 123, 41-49 (2009) in the special issue: Olivella Festschrift. doi:10.1007/s00214-009-0535-y
25.- Matito E., Toffoli D., Christiansen O.; A Hierarchy of Potential Energy Surfaces Constructed From Energies and Energy Derivatives Calculated on Grids. J. Chem. Phys. 130, 134104 (2009) doi:10.1063/1.3092921 jcp
24.- Matito E., Solà M.; The Role of Electronic Delocalization in Transition Metal Complexes From the Electron Localization Function and the Quantum Theory of Atoms in Molecules. Chem. Coord. Rev. 253, 647-655 (2009) doi:10.1016/j.ccr.2008.10.003
23.- Matito E., Poater J., Solà M., Schleyer, PvR; Aromaticity and Chemical Reactivity. In “Chemical Reactivity Theory: A Density Functional View” Ed., Taylor and Francis/CRC Press, 2009, pp. 419-438
22.- Feixas, F., Matito E., Poater J., Solà M.; Analysis of Hückel’s [4n+2] Rule Through Electronic delocalization measures. J. Phys. Chem. A 112, 13231-13238 (2008) in the special issue: Sason Shaik Festschrift. doi:10.1021/jp803745f
21.- Feixas F., Matito E., Poater J., Solà M.; On the Performance of Some Aromaticity Indices: A Critical Assessment Using a Test Set. J. Comput. Chem. 29, 1543-1554 (2008) doi:10.1002/jcc.20914
20.- Matito E.; Comment to “A new population analysis: Dipole-moment-conserving charge-set.” Chem. Phys. Lett. 451, 169-170 (2008) doi:10.1016/j.cplett.2007.11.075
19.- Matxain J.M., Eriksson L.A., Mercero J.M., Lopez X., Piris M., Ugalde J.M., Poater J., Matito E., Solà M. New solids based on B12N12 fullerenes. J. Phys. Chem. C 111, 13354-13360 (2007) doi:10.1021/jp073773j
18.- Cioslowski J., Matito E., Solà M.; Properties of Aromaticity Indices Based on the One-electron Density Matrix. J. Phys. Chem. A 111, 6521-6525 (2007) doi:10.1021/jp0716132
17.- Feixas F., Matito E., Poater J., Solà M.; Aromaticity of Distorted Benzene Rings. Exploring the Validity of Different Indicators of Aromaticity. J. Phys. Chem. A 111, 4513-4521 (2007) doi:10.1021/jp0703206
16.- Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J., Solà M.; Is the aromaticity of the benzene ring in the (h6-C6H6)Cr(CO)3 complex larger than that of the isolated benzene molecule? Pol J. Chem. 81, 783-797 (2007) pdf
15.- Matito E., Feixas F., Solà M.; Electron Delocalization and Aromaticity Measures within the Hückel Molecular Orbital Method. J. Mol. Struct. (THEOCHEM) 811, 3-11 (2007) doi:10.1016/j.theochem.2007.01.015
14.- Matito E., Poater J., Solà M.; Aromaticity Analyses by Means of the Quantum Theory of Atoms in Molecules. The Quantum Theory of Atoms in Molecules From Solid State to DNA and Drug Design R. J. Boyd and C. F. Matta, Eds., Wiley-VCH, New York, 2007
13.- Matito E., Solà M., Salvador P., Duran M.; Electron Sharing Indexes at the Correlated Level. Application to Aromaticity Measures. Faraday Discuss. 135, 325-345 (2007) doi:10.1039/b605086g pdf
Faraday Discussions 135. Forum discussions:
Matito E., Salvador, P. Faraday Discuss. 135, 125-149 (2007) doi:10.1039/b615642h (see pg. 130-131)
Matito E. Faraday Discuss. 135, 367-401 (2007) doi:10.1039/b615644b (see pg. 388)
Matito E., Solà M. Faraday Discuss. 135, 367-401 (2007) doi:10.1039/b615644b (see pg. 388-389)
Matito E., Salvador P., Solà M. Faraday Discuss. 135, 367-401 (2007) doi:10.1039/b615644b (see pg. 389-392)
Matito E., Solà M. Faraday Discuss. 135, 367-401 (2007) doi:10.1039/b615644b (see pg. 400)
12.- Jiménez-Halla J.O.C., Matito E., Robles J., Solà M.; Nucleus-Independent Chemical Shift (NICS) Profiles in a Series of Monocyclic Planar Inorganic Compounds. J. Organomet. Chem. 691, 4359-4366 (2006) doi:10.1016/j.jorganchem.2006.01.038
11.- Güell M., Matito E., Luis J.M., Poater J., Solà M.; Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI). J. Phys. Chem. A 110, 11569-11574 (2006) doi:10.1021/jp0631329
10.- Matito E., Silvi B., Duran M., Solà M.; Electron Localization Function at the Correlated Level. J. Chem. Phys. 125, 024301 (2006) doi:10.1063/1.2210473 pdf
9.- Matito E., Duran M., Solà M.; Exploring the Hartree-Fock Dissociation Problem in the Hydrogen Molecule by means of Electron Localization Measures. J. Chem. Educ. 83, 1243-1248 (2006)
doi:10.1021/ed083p1243
8.- Matito E., Salvador P., Duran M., Solà M.; Aromaticity measures from Fuzzy-Atom Bond Orders. The aromatic fluctuation (FLU) and the Para-Delocalization (PDI) indexes. J. Phys. Chem. A 110, 5108-5113 (2006) doi:10.1021/jp057387i
7.- Matito E., Poater J., Bickelhaupt M., Solà M.; Bonding in Methylalkalimetal (CH3M)n (M = Li – K; n = 1, 4). Agreement and Divergences between AIM and ELF Analyses. J. Phys. Chem. B 110, 7189-7198 (2006) doi:10.1021/jp057517n
6.- Matito E., Kobus J., Styszynski J.; Bond centred functions in relativistic and non-relativistic calculations for diatomics. Chem. Phys. 321, 277-284 (2006) doi:10.1016/j.chemphys.2005.08.023
5.- Matito E., Poater J., Duran M., Solà M.; Electron fluctuation in pericyclic and pseudopericyclic reactions. ChemPhysChem 7, 111-113 (2006) doi:10.1002/cphc.200500446
4.- Matito E., Poater J., Solà M., Duran M., Salvador P.; Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders. J. Phys. Chem. A 109, 9904-9910 (2005) doi:10.1021/jp0538464
3.- Matito E., Poater J., Duran M., Solà M. 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. J. Mol. Struct. (THEOCHEM) 727, 165-171 (2005) doi:10.1016/j.theochem.2005.02.020
2.- Matito E., Duran M., Solà M. The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization. J. Chem. Phys. 122, 014109 (2005); J. Chem. Phys. 125, 059901 (2006) doi:10.1063/1.1824895 ; doi:10.1063/1.2222352 pdf
1.- Matito E., Solà M., Duran M., Poater. Comment on Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and its Heterosubstituted Analogues. J. Phys. Chem. B 109, 7591-7593 (2005) doi:10.1021/jp048033e