Dr. Eduard Matito

Quantum Chemistry

Publications

Publications in green are open access (either preprint or postprint).

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. (submitted 

81.- El Bakouri O., Postils V., Garcia-Borràs M., Duran M., Luis J.M., Calvello S., Soncini A., Matito E., Feixas F., Solà M.; Metallaelectrides: Halfway Between Electrides and Metals. (submitted 

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 (2017doi:10.1039/C7CP03349D  

79.- Ramos-Cordoba E., Matito E.; Local Descriptors of Dynamic and Nondynamic Correlation.  J. Chem. Theory Comput. 13, 2705 (2017open-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]annulenesPhys. Chem. Chem. Phys.  19, 9669 (2017doi:10.1039/c7cp00092h  

77.- Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F., Matito E.; Electron Correlation Effects in Third-Order DensitiesPhys. Chem. Chem. Phys. 19, 4522 (2017doi: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 1,3u 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) Festschrift in honour of A. Vela. 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) Festschrift in honour of A. Vela. 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  (2016arxiv 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 (2016doi: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 (2016arxiv 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 (2015doi: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 (2015doi: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. (2014doi: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 (2013doi: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 (2012doi: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 (2012doi: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 (2012doi: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 (2011doi: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.21291J. Comput. Chem. 32, 372 (2011doi: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

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Dr. Eduard Matito (ematito[]gmail.com)

Donostia International Physics Center (DIPC).

Paseo Manuel de Lardizabal 4.

20080 Donostia (Euskal Herria), Spain.

Phone: +34943015341