Publications
2023
Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.
Woller T., Casademont-Reig I., García V., Contreras-García J., Tiznado T., Torrent-Sucarrat M., Matito E., Alonso M.
Chem. Eur. J. , 2023
2022
Three-center Electron Sharing Indices (3c-ESI) as a Tool to Differentiate among (An)agostic Interactions and Hydrogen Bonds in Transition Metal Complexes.
García-Rodeja Y., Feixas F., Matito E., Solà M.
Phys. Chem. Chem. Phys. , 2022, 24, 29333
Excited State Dynamics and Conjugation Effects of the Photoisomerization Reactions of Dihydroazulene.
Hillers-Bendtsen A.E., Kjeldal F.O, Ree N., Matito E., Mikkelsen K.V.
Phys. Chem. Chem. Phys. , 2022, 24, 28934
How reliable are density functional approximations to compute vibrational spectroscopies?
Sitkiewicz S.P., Zalesny R., Ramos-Cordoba E., Luis J.M., Matito E.
J. Phys. Chem. Lett. , 2022, 13, 5963
Reply to the Correspondence on "How Aromatic are Six-Porphyrin Nanorings? The Case of a Six-Porphyrin Nanoring".
Casademont-Reig I., Soriano-Agueda L., Ramos-Cordoba E.
Angew. Chem. Int. Ed. , 2022, 61, e202206836
Aufbau Principle and Triplet-Singlet in Spherical Quantum Dots.
Telleria X., Ramos-Cordoba E., Rodríguez-Mayorga M., Matito E., Ugalde J.M., Lopez X.
Int. J. Quant. Chem. , 2022, e27019.
Natural Range Separation of the Coulomb Hole.
Via-Nadal M., Rodríguez-Mayorga M., Ramos-Cordoba E., Matito E.
J. Chem. Phys., 2022
, 156 , 184106
Choosing Bad Versus Worse: Predictions of Two-photon Absorption Strengths Based on Popular Density Functional Approximations.
Choluj M, Alam M.M., Beerepoot M.T.P., Sitkiewicz S., Matito E., Ruud K., Zalesny R.
J. Chem. Theory Comput., 2022
,18, 1046-1060, open-access
2021
Impact of the Van der Waals Interactions on Structural and Nonlinear Optical Properties of Azobenzene Switches
Naim C., Castet F., Matito E..
Phys. Chem. Chem. Phys., 2021, 23, 21227, chemrxiv
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky, E.,..., Ramos-Cordoba E.,..., Su Yu-Chuan.
J. Chem. Phys., 2021, 155, 084801
How Aromatic are Molecular Nanorings? The case of a six-porphyrin nanoring.
Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.
Angew. Chem. Int. Ed., 2021
Role of Dispersion Interactions in Endohedral TM@(ZnS)12 Structures
Jimenez-Izal E., Ortiz de Luzuriaga I., Ramos-Cordoba E., Matxain J.M.
ACS Omega, 2021
, 6, 25, 16612-16622
How Many Electrons Holds a Molecular Electride?
Sitkiewicz S.P., Ramos-Cordoba E., Luis J.M., Matito E.
J. Phys. Chem. A, 2021
, 125, 22, 4819–4835
Aromaticity descriptors based on electron delocalization. In Book: Aromaticity, Modern Computational Methods and Applications.
Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.
Israel Fernández Ed., Elsevier, The Netherlands., 2021
Guidelines for Tuning the Excited State Hückel‐Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Escayola, S., Tonnelé, C. Matito, E., Poater, A., Ottosson, H. Solà, M., Casanova, D.
Angew. Chem. Int. Ed., 2021
, 60, 10255
2020
New Density Functional for the Calculation of Second Hyperpolarizabilities
Besalú-Sala P., Salvador P., Matito E., Luis J.M.
Rev. Soc. Cat. Quim. , 2020, 19, 11871
Performance of DFT Functionals for Calculating the Second-Order Nonlinear Optical Properties of Dipolar Merocyanines
Lescos L., Sitkiewicz S.P., Beaujean P., Blanchard-Desce M., Champagne B., Matito E., Castet F.
Phys. Chem. Chem. Phys., 2020, 22, 16579
New tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Besalú-Sala P., Sitkiewicz S.P., Salvador P., Matito E., Luis J.M.
Phys. Chem. Chem. Phys., 2020, 22, 11871
All-Metal sigma-Antiaromaticity in Dimeric Cluster Anion {[CuGe9Mes]2}4-
Wang Z.-C., Tkachenko N.V., Qiao L. Matito E., Muñoz-Castro A., Boldyrev A.I., Sun Z.-M.
Chem. Comm., 2020, 56, 6583
How Do the Hückel and the Baird Rules Fade Away in Annulenes?
Casademont-Reig I., Ramos-Cordoba E., Torrent-Sucarrat M., Matito E.
Molecules, 2020, 25, 711
2019
Nine Questions in Energy Decomposition Analysis
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.
J. Comp. Chem., 2019, 40, 2248-2283
Partition of Optical Properties into Orbital Contributions
Sitkiewicz S., Rodríguez-Mayorga M., Luis J.M. , Matito E.
Phys. Chem. Chem. Phys., 2019, 21, 15380-15391
Singling Out Dynamic and Nondynamic Correlation
Via-Nadal M., Rodríguez-Mayorga M., Ramos-Cordoba E., Matito E.
J. Phys. Chem. Lett., 2019, 10, 4032-4037
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
Zalesny R., Medved M., Sitkiewicz S., Matito E., Luis J.M.
J. Chem. Theory Comput., 2019, 15, 3570-3579
The Coulomb Hole of the Ne Atom
Rodríguez-Mayorga M., Ramos-Cordoba E., Lopez X., Solà M., Ugalde J. M., Matito E.
ChemistryOpen, 2019, 8, 411
2018
The Electronic Structure and Stability of Germanium Tubes Ge30H12 and Ge33H12
Van Doung L., Matito E., Solà M., Behzadi H., Momeni M. J., Nguyen M. T.
Phys. Chem. Chem. Phys., 2018, 20, 23467-23479
Tuning the Affinity of Catechols and Salicylic Acids towards Al(III): Characterization of Al-Chelator Interactions
Dalla Torre G., Mujika J., Formoso E., Matito E., Ramos M., Lopez X.
Dalton Trans., 2018, 47, 9592-9607
Metal Cluster Electrides: A New Type of Molecular Electrides with Delocalised Polyattractor Character
El Bakouri O., Postils V., Garcia-Borràs M., Duran M., Luis J.M., Calvello S., Soncini A., Matito E., Feixas F., Solà M.
Chem. Eur. J., 2018, 24, 9853-9859
Rovibrational Quantum Chemical Analysis of c-C3H2: Overcoming the Failure of Correlation for Out-of-Plane Motions
Fortenberry R. C., Novak C. M., Layfield J. P., Matito E., Lee T. J.
J. Chem. Theory Comput, 2018, 14, 2155-2164
Electron-Pair Distribution in Chemical Bond Formation
Rodríguez-Mayorga M., Via-Nadal M., Solà M., Ugalde J. M., Lopez X., Matito E.
J. Phys. Chem. A, 2018, 122, 1916-1926, Manuel Yáñez and Otilia Mó Festschrift
New Electron Delocalization Tools to Describe the Aromaticity in Porphyrinoids
Casademont-Reig I., Woller T., Contreras-García J., Alonso M., Torrent-Sucarrat M., Matito E.
Phys. Chem. Chem. Phys., 2018, 20, 2787-2796
Transition Metal pi-Ligation of a Tetrahalodiborane
Braunschweig H., Dewhurst R.D., Jimenez-Halla J.O.C., Matito E., Muessig J.H.
Angew. Chem. Int. Ed., 2018, 57, 412-416
2017
Exploring the Relation between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers
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.
J. Phys. Chem. C, 2017, 121, 27118-27125
Salient Signature of van der Waals interactions
Via-Nadal M., Rodriguez-Mayorga M., Matito E.
Phys. Rev. A rapid comm., 2017, 96, 050501(R)
Comprehensive benchmarking of density matrix functional approximations
Rodriguez-Mayorga M., Ramos-Cordoba E., Via-Nadal M., Piris M., Matito E.
Phys. Chem. Chem. Phys., 2017, 19, 24029-24041
Local Descriptors of Dynamic and Nondynamic Correlation
Ramos-Cordoba E., Matito E.
J. Chem. Theory Comput., 2017, 13, 2705-2711
The Aromaticity of dicupra[10]annulenes
Grande-Aztatzi R., Mercero J.M., Matito E., Frenking G., Ugalde J.M.
Phys. Chem. Chem. Phys., 2017, 19, 9669-9675
Electron Correlation Effects in Third-Order Densities
Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F., Matito E.
Phys. Chem. Chem. Phys, 2017, 19, 4522-4529
Cycloreversion of the CO2 Trimer: a Paradigmatic Pseudopericyclic [2+2+2] Cycloaddition Reaction
López R.V., Faza O.N., Matito E., Lopez C.S.
Org. Biomol. Chem., 2017, 15, 435-441
2016
Computational Study of Radical Initiated Protein Back-bone Homolytic Dissociation on All Natural Amino Acids
Uranga, J., Lakuntza, O., Ramos-Cordoba, E., M. Matxain, J., Mujika, J.I.
Phys. Chem. Chem. Phys., 2016, 18, 30972-30981
The Electron-pair Density Distribution of the 1,3∏u Excited States of H2
Mercero J.M., Rodríguez-Mayorga M., Matito E., Lopez X., Ugalde J.M.
Can. J. Chem., 2016, 94, 998-1001
Peculiar All-Metal σ-Aromaticity of [Au2Sb16]4− Anion in Solid State
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.
Angew. Chem. Int. Ed., 2016, 55, 15344-15346
Exact Exchange Functional for the Stretched Hydrogen Molecule
Matito E., Casanova D., Lopez X., Ugalde J.M.
Theor. Chem. Acc., 2016, 135, 226, Alberto Vela Festschrift
Fermi and Coulomb Correlation Effects Upon the Interacting Quantum Atoms Energy Partition
Ruíz-González I., Matito E., Holguín-Gallego F. J., Francisco E., Martín Pendás A., Rocha-Rinza T.
Theor. Chem. Acc., 2016, 135, 209, Alberto Vela Festschrift
Separation of Dynamic and Nondynamic Correlation
Ramos-Cordoba E., Salvador P., Matito E.
Phys. Chem. Chem. Phys, 2016, 18, 24015-24023
All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions
Min X., Popov I.A., Pan F-X., Li L-J., Matito E., Sun Z-M., Wang L-S., Boldyrev A.I.
Angew. Chem. Int. Ed., 2016, 55, 5531-5535, Article highlighted in: Chemical & Engineering News
Electronic Aromaticity Index For Large Rings
Matito E.
Phys. Chem. Chem. Phys., 2016, 18, 11839-11846
Rules of Aromaticity
Feixas F., Matito E., Poater J., Solà M.
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 2016, 22, Chapter 12, pp. 321-336
Bonding description of the Harpoon Mechanism
Rodriguez-Mayorga M., Ramos-Cordoba E., Salvador P., Solà M., Matito E.
Mol. Phys., 2016, 114, 1345-1355
2015
Oxidation states from wave function analysis
Ramos-Cordoba, E., Postils, V., Salvador, P.
J. Chem. Theory Comput., 2015, 11, 1501-1508
Robust Validation of Approximate 1-Matrix Functionals With Few-Electron Harmonium Atoms
Cioslowski J., Piris M., Matito E.
J. Chem. Phys., 2015, 143, 214101
H4: A Challenging System For Natural Orbital Functional Approximations
Ramos-Cordoba E., Lopez X., Piris M., Matito E.
J. Chem. Phys., 2015, 143, 164112
Quantifying aromaticity with electron delocalization measures
Feixas F., Matito E., Poater J., Solà M.
Chem. Soc. Rev., 2015, 44, 6434-6451
The Electron Structure of the Al3- Anion. Is it Aromatic?
Mercero J., Matito E., Ruiperez F., Infante I., Lopez X., Ugalde J.
Chem. Eur. J., 2015, 21, 9610-9614, VIP paper Frontispiece
A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds
Jimenez-Halla J.O.C, Matito E., Solà M., Braunschweig H., Hörl C., Krummenacher I., Wahler J.
Dalton Trans., 2015, 44, 6740-6747, Selected as hot article by editor
On the existence and characterization of molecular electrides
Postils V., Garcia-Borràs M., Solà M., Luis J.M., Matito E.
Chem. Comm., 2015, 51, 4865-4868, Article highlighted in: ChemistryWorld
Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices
Feixas F., Rodríguez-Mayorga M., Matito E., Solà M.
Comp. Theor. Chem., 2015, 1053, 173-179
2014
Diradical character from the local spin analysis
Ramos-Cordoba, E., Salvador, P.
Phys. Chem. Chem. Phys., 2014, 16, 9565-9571
Characterization and Quantification of Polyradical Character
Ramos-Cordoba, E., Salvador, P.
J. Chem. Theory Comput., 2014, 10, 634-641
Two New Constraints for the Cumulant Matrix
Ramos-Cordoba E., Salvador P., Piris M., Matito E.
J. Chem. Phys., 2014, 141, 234101
Aromaticity of Organic and Inorganic Heterocycles
Feixas F., Poater J., Matito E., Solà M.
In Structure, Bonding and Reactivity of Heterocyclic compounds. Edited by Frank De Proft. Topics on Heterocyclic chemistry, 2014, 38, 129-160
New approximation to the third-order density. Application to the calculation of correlated multicenter indices
Feixas F., Solà M., Barroso J.M., Ugalde J.M., Matito E.
J. Chem. Theory Comput., 2014, 10, 3055-3065
Benchmark Calculations on the Lowest-Energy Singlet, Triplet, and Quintet States of the Four-Electron Harmonium Atom
Cioslowski J., Strasburger K., Matito E.
J. Chem. Phys, 2014, 141, 044128
Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches
Castro A.C., Osorio E., Cabellos J.L., Cerpa E., Matito E., Solà M., Swart M., Merino G.
Chem. Eur. J., 2014, 20, 4583-4590, Selected for inside cover
2013
Local Spin Analysis and Chemical Bonding
Ramos-Cordoba, E., Salvador, P., Reiher, M.
Chem. Eur. J., 2013, 19, 15267-15275
Communication: An approximation to Bader’s topological atom
Ramos-Cordoba, E., Salvador, P.
J. Chem. Phys., 2013, 139, 071103
The atomic orbitals of the topological atom
Ramos-Cordoba, E., Salvador, P., Mayer, I.
J. Chem. Phys., 2013, 138, 214107
Bonding Quandary in the [Cu3S2]3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin
Ponec, R., Ramos-Cordoba, E., Salvador, P.
J. Phys. Chem. A, 2013, 117, 1975-1982
Benchmark calculations of metal carbonyl cations: relativistic vs electron correlation effects
Matito E., Salvador P., Styszynski, J
Phys. Chem. Chem. Phys., 2013, 15, 20080-20090
Metalloaromaticity
Feixas F., Matito E., Poater J., Solà M.
WIREs Comput. Mol. Sci., 2013, 3, 105-122, Selected for the WATOC 2014 virtual issue
2012
Local spins: improved Hilbert-space analysis
Ramos-Cordoba E., Matito E., Mayer I., Salvador P.
Phys. Chem. Chem. Phys., 2012, 14, 15291-15298
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
Islas R., Poater J., Matito E., Solà M.
Phys. Chem. Chem. Phys., 2012, 14, 14850-14859
Performance of PNOF5 for radical formation reactions: Hydrogen abstraction, C-C and O-O homolytic bon cleavage in selected molecules
Lopez X., Ruipérez F., Piris M., Matxain J.M., Matito E., Ugalde J.M.
J. Chem. Theory Comput., 2012, 8, 2646-2652
The three-electron harmonium: the lowest-energy doublet and quadruplet states
Cioslowski J., Strasburger K., Matito E.
J. Chem. Phys., 2012, 136, 194112
Toward a unique definition of the local spin
Ramos-Cordoba E., Matito E., Mayer I., Salvador P.
J. Chem. Theory Comput., 2012, 8, 1270-1279
O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core
Kundu S., Matito E., Walleck S., Heims F., Pfaff F.F., Rabay B., Luis J.M., Company A., Braun B., Glaser T., Ray K.
Chem. Eur. J., 2012, 18, 2787-2791
2011
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations
Ramos-Cordoba, E., Lambrecht, D., Head-Gordon, M.
Faraday Discuss, 2011, 150, 345-362
Electron Delocalization and Aromaticity in Low-Lying Excited States of Archetypal Organic Compounds
Feixas F., Vandenbussche J., Bultinck P., Matito E., Solà M.
Phys. Chem. Chem. Phys., 2011, 13, 20690-20703
Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures
Feixas F., Matito E., Poater J., Solà M.
J. Phys. Chem. A, 2011, 115, 13104-13113, Richard F.W. Bader Festschrift
Ab initio design of chelating ligands relevant to Alzheimer's disease. Influence of metalloaromaticity
Rimola A., Alí-Torres J., Rodríguez-Rodríguez C., González-Duarte P., Poater J., Matito E., Solà M., Sodupe M.
J. Phys. Chem. A, 2011, 115, 12659-1266, Richard F.W. Bader Festschrift
A new link between conceptual density functional theory and electron delocalization
Matito E., Putz M.V.
J. Phys. Chem. A, 2011, 115, 12459-12462, Richard F.W. Bader Festschrift
Electron Delocalization in Organic Chemistry
Matito E., Solà M.
Editorial. Curr. Org. Chem., 2011, 15, 3554
Benchmark FCI calculations on two lowest-energy states of the three-electron harmonium atom
Cioslowski J., Matito E.
J. Chem. Theory Comput., 2011, 7, 915-920
The weak correlation limit of three-electron harmonium atom
Cioslowski J., Matito E.
J. Chem. Phys., 2011, 134, 116101
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
Feixas F., Matito E., Duran M., Poater J., Solà M.
Theor. Chem. Acc., 2011, 128, 419-431
Performance of 3D-space based atoms in molecules methods for electronic delocalization aromaticity indices
Heyndrickx W., Salvador P., Bultinck P., Solà M., Matito E.
J. Comput. Chem., 2011, 32, 386-395
2010
Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations
Sparta M., Hansen M.B., Matito E., Seidler P., Toffoli D., Christiansen O.
J. Chem. Theory Comput., 2010, 6, 3162-3175
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
Feixas F., Matito E., Duran M., Solà M., Silvi B.
J. Chem. Theory Comput, 2010, 6, 2736-2742
Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122- spherenes (E = Ge, Sn, Pb)
Castro A.C., Osorio E., Jiménez-Halla J.O.C., Matito E., Tiznado W., Merino G.
J. Chem. Theory Comput., 2010, 6, 2701-2705
Calculation of Local Spins for Correlated Wavefunctions
Mayer I., Matito E.
Phys. Chem. Chem. Phys., 2010, 12, 11308-11314
Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of the Huckel's 4n+2 rule
Feixas F., Matito E., Solà M., Poater J.
Phys. Chem. Chem. Phys, 2010, 12, 7126
Properties of harmonium atoms from FCI calculations: calibration and benchmarks for the ground state of the two-electron species
Matito E., Cioslowski J., Vyboishchikov S. F.
Phys. Chem. Chem. Phys, 2010, 12, 6712
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity
Solà M., Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J.
Symmetry, 2010, 2, 1156-1179
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
Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J., Solà M.
J. Chem. Theory Comput, 2010, 6, 1118-1130
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
Sneskov K., Matito E., Kongsted J., Christiansen O.
J. Chem. Theory Comput., 2010, 6, 839-850
2009
Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts
Jiménez-Halla J.O.C., Matito E., Blancafort L., Robles J., Solà M.
J. Comput. Chem., 2009, 30, 2764
J. Comput. Chem., 2011, 32, 372
Vibrational Coupled Cluster Theory with Full Two-mode and Approximate Three-mode Couplings
Seidler P., Matito E., Christiansen O.
J. Chem. Phys., 2009, 131, 034115
The Vibrational Auto-adjusting Perturbation Theory (VAPT)
Matito E., Barroso J.M., Besalú E., Christiansen O., Luis J.M.
Theor. Chem. Acc., 2009, 123, 41-49, in the special issue Olivella Festschrift
A Hierarchy of Potential Energy Surfaces Constructed From Energies and Energy Derivatives Calculated on Grids
Matito E., Toffoli D., Christiansen O.
J. Chem. Phys., 2009, 130, 134104
The Role of Electronic Delocalization in Transition Metal Complexes From the Electron Localization Function and the Quantum Theory of Atoms in Molecules
Matito E., Solà M.
Chem. Coord. Rev., 2009, 253, 647-655
Aromaticity and Chemical Reactivity
Matito E., Poater J., Solà M., Schleyer, PvR
Chemical Reactivity Theory: A Density Functional View, Ed.,Taylor and Francis/CRC Press, pp. 419-438, 2009
2008
Analysis of Hückel’s [4n+2] Rule Through Electronic delocalization measures
Feixas, F., Matito E., Poater J., Solà M.
J. Phys. Chem. A, 2008, 112, 13231-13238, in the special issue: Sason Shaik Festschrift
On the Performance of Some Aromaticity Indices: A Critical Assessment Using a Test Set
Feixas F., Matito E., Poater J., Solà M.
J. Comput. Chem., 2008, 29, 1543-1554
Comment to “A new population analysis: Dipole-moment-conserving charge-set”
Matito E.
Chem. Phys. Lett., 2008, 451, 169-170
2007
New solids based on B12N12 fullerenes
Matxain J.M., Eriksson L.A., Mercero J.M., Lopez X., Piris M., Ugalde J.M., Poater J., Matito E., Solà M.
J. Phys. Chem. C, 2007, 111, 13354-13360
Properties of Aromaticity Indices Based on the One-electron Density Matrix
Cioslowski J., Matito E., Solà M.
J. Phys. Chem. A, 2007, 111, 6521-6525
Aromaticity of Distorted Benzene Rings. Exploring the Validity of Different Indicators of Aromaticity
Feixas F., Matito E., Poater J., Solà M.
J. Phys. Chem. A, 2007, 111, 4513-4521
Is the aromaticity of the benzene ring in the (h6-C6H6)Cr(CO)3 complex larger than that of the isolated benzene molecule?
Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J., Solà M.
Pol J. Chem., 2007, 81, 783-797
Electron Delocalization and Aromaticity Measures within the Hückel Molecular Orbital Method
Matito E., Feixas F., Solà M.
J. Mol. Struct. (THEOCHEM), 2007, 811, 3-11
Aromaticity Analyses by Means of the Quantum Theory of Atoms in Molecules
Matito E., Poater J., Solà M.
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
Electron Sharing Indexes at the Correlated Level. Application to Aromaticity Measures
Matito E., Solà M., Salvador P., Duran M.
Faraday Discuss, 2007, 135, 325-345
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; https://onlinelibrary.wiley.com/doi/pdf/10.1002/9783527610709.ch15
Faraday Discussions 135. Forum discussions:
Matito E., Salvador P., Faraday Discuss, 2007, 135, 125-149 (see pg. 130-131)
Matito E., Faraday Discuss, 2007, 135, 135, 367-401 (see pg. 388)
Matito E., Solà M., Faraday Discuss, 2007, 135, 367-401 (see pg. 388-389)
Matito E., Salvador P., Solà M., Faraday Discuss, 2007, 135, 367-401 (see pg. 389-392)
Matito E., Solà M., Faraday Discuss, 2007, 135, 367-401 (see pg. 400)
2006
Nucleus-Independent Chemical Shift (NICS) Profiles in a Series of Monocyclic Planar Inorganic Compounds
Jiménez-Halla J.O.C., Matito E., Robles J., Solà M.
J. Organomet. Chem., 2006, 691, 4359-4366
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
Güell M., Matito E., Luis J.M., Poater J., Solà M.
J. Phys. Chem. A, 2006, 110, 11569-11574
Electron Localization Function at the Correlated Level
Matito E., Silvi B., Duran M., Solà M.
J. Chem. Phys., 2006, 125, 024301
A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures
Matito E., Duran M., Solà M.
J. Chem. Educ., 2006, 83, 1243-1248
Aromaticity measures from Fuzzy-Atom Bond Orders. The aromatic fluctuation (FLU) and the Para-Delocalization (PDI) indexes
Matito E., Salvador P., Duran M., Solà M.
J. Phys. Chem. A, 2006, 110, 5108-5113
Bonding in Methylalkalimetal (CH3M)n (M = Li – K, n = 1, 4). Agreement and Divergences between AIM and ELF Analyses
Matito E., Poater J., Bickelhaupt M., Solà M.
J. Phys. Chem. B, 2006, 110, 7189-7198
Bond centred functions in relativistic and non-relativistic calculations for diatomics
Matito E., Kobus J., Styszynski J.
Chem. Phys., 2006, 321, 277-284
Electron fluctuation in pericyclic and pseudopericyclic reactions
Matito E., Poater J., Duran M., Solà M.
ChemPhysChem, 2006, 7, 111-113
2005
Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders
Matito E., Poater J., Solà M., Duran M., Salvador P.
J. Phys. Chem. A, 2005, 109, 9904-9910
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
Matito E., Poater J., Duran M., Solà M.
J. Mol. Struct. (THEOCHEM), 2005, 727, 165-171
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
Matito E., Duran M., Solà M.
J. Chem. Phys., 2005, 122, 014109
J. Chem. Phys., 2006, 125, 059901
Comment on "Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and its Heterosubstituted Analogues"
Matito E., Solà M., Duran M., Poater J.
J. Phys. Chem. B, 2005, 109, 7591-7593