| Year |
Citation |
Score |
| 2024 |
Sitkiewicz SP, Ferradás RR, Ramos-Cordoba E, Zaleśny R, Matito E, Luis JM. Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation? Journal of Chemical Theory and Computation. PMID 38570186 DOI: 10.1021/acs.jctc.3c01339 |
0.532 |
|
| 2024 |
Orozco-Ic M, Soriano-Agueda L, Escayola S, Sundholm D, Merino G, Matito E. Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study. The Journal of Organic Chemistry. PMID 38236016 DOI: 10.1021/acs.joc.3c02485 |
0.817 |
|
| 2023 |
Xu X, Soriano-Agueda L, López X, Ramos-Cordoba E, Matito E. All-Purpose Measure of Electron Correlation for Multireference Diagnostics. Journal of Chemical Theory and Computation. PMID 38157841 DOI: 10.1021/acs.jctc.3c01073 |
0.653 |
|
| 2023 |
Sitkiewicz SP, Matito E, Luis JM, Zaleśny R. Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment. Physical Chemistry Chemical Physics : Pccp. PMID 37905423 DOI: 10.1039/d3cp04276f |
0.608 |
|
| 2023 |
Naim C, Vangheluwe R, Ledoux-Rak I, Champagne B, Tonnelé C, Blanchard-Desce M, Matito E, Castet F. Electric-field induced second harmonic generation responses of push-pull polyenic dyes: experimental and theoretical characterizations. Physical Chemistry Chemical Physics : Pccp. 25: 13978-13988. PMID 37191226 DOI: 10.1039/d3cp00750b |
0.562 |
|
| 2023 |
Naim C, Besalú-Sala P, Zaleśny R, Luis JM, Castet F, Matito E. Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties? Journal of Chemical Theory and Computation. PMID 36862983 DOI: 10.1021/acs.jctc.2c01212 |
0.579 |
|
| 2022 |
García-Rodeja Y, Feixas F, Matito E, Solà M. Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes. Physical Chemistry Chemical Physics : Pccp. 24: 29333-29337. PMID 36472153 DOI: 10.1039/d2cp05221k |
0.796 |
|
| 2022 |
Hillers-Bendtsen AE, Kjeldal FØ, Ree N, Matito E, Mikkelsen KV. Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene. Physical Chemistry Chemical Physics : Pccp. 24: 28934-28943. PMID 36416446 DOI: 10.1039/d2cp02706b |
0.605 |
|
| 2022 |
Casademont-Reig I, Woller T, Torrent-Sucarrat M, Matito E, Alonso M. Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 36194440 DOI: 10.1002/chem.202202264 |
0.796 |
|
| 2022 |
Casademont-Reig I, Soriano-Agueda L, Ramos-Cordoba E, Torrent-Sucarrat M, Matito E. Reply to the Correspondence on "How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring". Angewandte Chemie (International Ed. in English). e202206836. PMID 35818692 DOI: 10.1002/anie.202206836 |
0.776 |
|
| 2022 |
Sitkiewicz SP, Zaleśny R, Ramos-Cordoba E, Luis JM, Matito E. How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies? The Journal of Physical Chemistry Letters. 13: 5963-5968. PMID 35735354 DOI: 10.1021/acs.jpclett.2c01278 |
0.564 |
|
| 2022 |
Via-Nadal M, Rodríguez-Mayorga M, Ramos-Cordoba E, Matito E. Natural range separation of the Coulomb hole. The Journal of Chemical Physics. 156: 184106. PMID 35568554 DOI: 10.1063/5.0085284 |
0.803 |
|
| 2022 |
Chołuj M, Alam MM, Beerepoot MTP, Sitkiewicz SP, Matito E, Ruud K, Zaleśny R. Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations. Journal of Chemical Theory and Computation. 18: 1046-1060. PMID 35080389 DOI: 10.1021/acs.jctc.1c01056 |
0.626 |
|
| 2021 |
Naim C, Castet F, Matito E. Impact of van der Waals interactions on the structural and nonlinear optical properties of azobenzene switches. Physical Chemistry Chemical Physics : Pccp. 23: 21227-21239. PMID 34542144 DOI: 10.1039/d1cp02500g |
0.604 |
|
| 2021 |
Matito E, Casademont I, Ramos-Cordoba E, Torrent-Sucarrat M, Guerrero-Avilés R. How aromatic are molecular nanorings? The case of a six-porphyrin nanoring†. Angewandte Chemie (International Ed. in English). PMID 34260804 DOI: 10.1002/anie.202108997 |
0.782 |
|
| 2021 |
Sitkiewicz SP, Ramos-Cordoba E, Luis JM, Matito E. How Many Electrons Does a Molecular Electride Hold? The Journal of Physical Chemistry. A. 125: 4819-4835. PMID 34038110 DOI: 10.1021/acs.jpca.1c02760 |
0.673 |
|
| 2021 |
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. Angewandte Chemie (International Ed. in English). PMID 33569836 DOI: 10.1002/anie.202100261 |
0.82 |
|
| 2020 |
Lescos L, Sitkiewicz SP, 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. Physical Chemistry Chemical Physics : Pccp. PMID 32677655 DOI: 10.1039/d0cp02992k |
0.564 |
|
| 2020 |
Besalú-Sala P, Sitkiewicz SP, Salvador P, Matito E, Luis JM. A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities. Physical Chemistry Chemical Physics : Pccp. PMID 32441724 DOI: 10.1039/D0Cp01291B |
0.619 |
|
| 2020 |
Wang ZC, Tkachenko NV, Qiao L, Matito E, Muñoz-Castro A, Boldyrev AI, Sun ZM. All-metal σ-antiaromaticity in dimeric cluster anion {[CuGeMes]}. Chemical Communications (Cambridge, England). PMID 32400811 DOI: 10.1039/D0Cc02525A |
0.553 |
|
| 2020 |
Casademont-Reig I, Ramos-Cordoba E, Torrent-Sucarrat M, Matito E. How do the Hückel and Baird Rules Fade away in Annulenes? Molecules (Basel, Switzerland). 25. PMID 32045990 DOI: 10.3390/Molecules25030711 |
0.806 |
|
| 2019 |
Via-Nadal M, Rodríguez-Mayorga M, Ramos-Cordoba E, Matito E. Singling Out Dynamic and Nondynamic Correlation. The Journal of Physical Chemistry Letters. 10: 4032-4037. PMID 31276421 DOI: 10.1021/acs.jpclett.9b01376 |
0.792 |
|
| 2019 |
Sitkiewicz SP, Rodríguez-Mayorga M, Luis JM, Matito E. Partition of optical properties into orbital contributions. Physical Chemistry Chemical Physics : Pccp. 21: 15380-15391. PMID 31274140 DOI: 10.1039/C9Cp02662B |
0.565 |
|
| 2019 |
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. PMID 31251411 DOI: 10.1002/Jcc.26003 |
0.774 |
|
| 2019 |
Zalesny R, Medved M, Sitkiewicz S, Matito E, Luis JM. Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes. Journal of Chemical Theory and Computation. PMID 31082215 DOI: 10.1021/Acs.Jctc.9B00139 |
0.666 |
|
| 2019 |
Rodríguez-Mayorga M, Ramos-Cordoba E, Lopez X, Solà M, Ugalde JM, Matito E. The Coulomb Hole of the Ne Atom. Chemistryopen. 8: 411-417. PMID 30976484 DOI: 10.1002/Open.201800235 |
0.82 |
|
| 2019 |
Rodríguez‐Mayorga M, Ramos‐Cordoba E, Lopez X, Solà M, Ugalde JM, Matito E. Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019) Chemistryopen. 8: 400-400. DOI: 10.1002/Open.201900072 |
0.778 |
|
| 2018 |
Duong LV, Matito E, Solà M, Behzadi H, Momeni MJ, Nguyen MT. The electronic structure and stability of germanium tubes GeH and GeH. Physical Chemistry Chemical Physics : Pccp. PMID 30182123 DOI: 10.1039/C8Cp03737J |
0.764 |
|
| 2018 |
Dalla Torre G, Mujika JI, Formoso E, Matito E, Ramos MJ, Lopez X. Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactions. Dalton Transactions (Cambridge, England : 2003). PMID 29916512 DOI: 10.1039/c8dt01341a |
0.578 |
|
| 2018 |
El Bakouri O, Postils V, Garcia-Borràs M, Duran M, Luis JM, Calvello S, Soncini A, Matito E, Feixas F, Solà M. Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29665099 DOI: 10.1002/Chem.201800878 |
0.813 |
|
| 2018 |
Fortenberry RC, Novak CM, Layfield JP, Matito E, Lee TJ. Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-CH. Journal of Chemical Theory and Computation. PMID 29522337 DOI: 10.1021/Acs.Jctc.8B00164 |
0.62 |
|
| 2018 |
Rodr Iacute Guez Mayorga M, Via-Nadal M, Solà M, Ugalde JM, Lopez X, Matito E. Electron-Pair Distribution in Chemical Bond Formation. The Journal of Physical Chemistry. A. PMID 29381071 DOI: 10.1021/Acs.Jpca.7B12556 |
0.831 |
|
| 2018 |
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. Physical Chemistry Chemical Physics : Pccp. PMID 29323373 DOI: 10.1039/C7Cp07581B |
0.8 |
|
| 2017 |
Braunschweig H, Dewhurst RD, Jimenez-Halla JOC, Matito E, Muessig J. Transition Metal pi-Ligation of a Tetrahalodiborane. Angewandte Chemie (International Ed. in English). PMID 29134749 DOI: 10.1002/Anie.201709515 |
0.514 |
|
| 2017 |
Rodríguez-Mayorga M, Ramos-Cordoba E, Via-Nadal M, Piris M, Matito E. Comprehensive benchmarking of density matrix functional approximations. Physical Chemistry Chemical Physics : Pccp. PMID 28832052 DOI: 10.1039/c7cp03349d |
0.797 |
|
| 2017 |
Ramos-Cordoba E, Matito E. Local descriptors of dynamic and nondynamic correlation. Journal of Chemical Theory and Computation. PMID 28520420 DOI: 10.1021/Acs.Jctc.7B00293 |
0.674 |
|
| 2017 |
Grande-Aztatzi R, Mercero JM, Matito E, Frenking G, Ugalde JM. Correction: The aromaticity of dicupra[10]annulenes. Physical Chemistry Chemical Physics : Pccp. PMID 28401240 DOI: 10.1039/C7Cp90082A |
0.697 |
|
| 2017 |
Grande-Aztatzi R, Mercero JM, Matito E, Frenking G, Ugalde JM. The aromaticity of dicupra[10]annulenes. Physical Chemistry Chemical Physics : Pccp. PMID 28349150 DOI: 10.1039/C7Cp00092H |
0.789 |
|
| 2017 |
Rodriguez-Mayorga M, Ramos-Cordoba E, Feixas F, Matito E. Electron correlation effects in third-order densities. Physical Chemistry Chemical Physics : Pccp. PMID 28121319 DOI: 10.1039/C6Cp07616E |
0.831 |
|
| 2017 |
Via-Nadal M, Rodríguez-Mayorga M, Matito E. Salient Signature of van der Waals interactions. Physical Review A. 96: 050501. DOI: 10.1103/Physreva.96.050501 |
0.618 |
|
| 2017 |
García-Fernández C, Sierda E, Abadía M, Bugenhagen B, Prosenc MH, Wiesendanger R, Bazarnik M, Ortega JE, Brede J, Matito E, Arnau A. Exploring the Relation Between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers The Journal of Physical Chemistry C. 121: 27118-27125. DOI: 10.1021/Acs.Jpcc.7B08668 |
0.602 |
|
| 2017 |
Braunschweig H, Dewhurst RD, Jiménez-Halla JOC, Matito E, Muessig JH. Übergangsmetall-π-Komplexierung eines Tetrahalogendiborans Angewandte Chemie. 130: 419-423. DOI: 10.1002/Ange.201709515 |
0.551 |
|
| 2016 |
Villar López R, Nieto Faza O, Matito E, López CS. Cycloreversion of the CO2 trimer: a paradigmatic pseudopericyclic [2 + 2 + 2] cycloaddition reaction. Organic & Biomolecular Chemistry. PMID 27924328 DOI: 10.1039/c6ob02288j |
0.592 |
|
| 2016 |
Popov IA, Pan FX, You XR, Li LJ, Matito E, Liu C, Zhai HJ, Sun ZM, Boldyrev AI. Peculiar All-Metal σ-Aromaticity of the [Au2 Sb16 ](4-) Anion in the Solid State. Angewandte Chemie (International Ed. in English). PMID 27862764 DOI: 10.1002/Anie.201609497 |
0.647 |
|
| 2016 |
Ramos-Cordoba E, Salvador P, Matito E. Separation of dynamic and nondynamic correlation. Physical Chemistry Chemical Physics : Pccp. 18: 24015-23. PMID 27523386 DOI: 10.1039/c6cp03072f |
0.625 |
|
| 2016 |
Min X, Popov IA, Pan FX, Li LJ, Matito E, Sun ZM, Wang LS, Boldyrev AI. All-Metal Antiaromaticity in Sb4 -Type Lanthanocene Anions. Angewandte Chemie (International Ed. in English). PMID 27062366 DOI: 10.1002/Anie.201600706 |
0.639 |
|
| 2016 |
Matito E. An electronic aromaticity index for large rings. Physical Chemistry Chemical Physics : Pccp. 18: 11839-46. PMID 26878146 DOI: 10.1039/c6cp00636a |
0.666 |
|
| 2016 |
Mercero J, Rodríguez-Mayorga M, Matito E, Lopez X, Ugalde J. The electron-pair density distribution of the 1,3Πu excited states of H2 Canadian Journal of Chemistry. 94: 998-1001. DOI: 10.1139/cjc-2016-0203 |
0.789 |
|
| 2016 |
Matito E, Casanova D, Lopez X, Ugalde JM. Exact exchange–correlation functional for the infinitely stretched hydrogen molecule Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1982-X |
0.773 |
|
| 2016 |
Ruiz I, Matito E, Holguín-Gallego FJ, Francisco E, Martín Pendás Á, Rocha-Rinza T. Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1957-Y |
0.782 |
|
| 2015 |
Cioslowski J, Piris M, Matito E. Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms. The Journal of Chemical Physics. 143: 214101. PMID 26646863 DOI: 10.1063/1.4936583 |
0.794 |
|
| 2015 |
Ramos-Cordoba E, Lopez X, Piris M, Matito E. H4: A challenging system for natural orbital functional approximations. The Journal of Chemical Physics. 143: 164112. PMID 26520503 DOI: 10.1063/1.4934799 |
0.592 |
|
| 2015 |
Mercero JM, Matito E, Ruipérez F, Infante I, Lopez X, Ugalde JM. The Electronic Structure of the Al3(-) Anion: Is it Aromatic? Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 9610-4. PMID 26046546 DOI: 10.1002/chem.201501350 |
0.784 |
|
| 2015 |
Feixas F, Matito E, Poater J, Solà M. Quantifying aromaticity with electron delocalisation measures. Chemical Society Reviews. 44: 6434-51. PMID 25858673 DOI: 10.1039/C5Cs00066A |
0.829 |
|
| 2015 |
Postils V, Garcia-Borràs M, Solà M, Luis JM, Matito E. On the existence and characterization of molecular electrides. Chemical Communications (Cambridge, England). 51: 4865-8. PMID 25697671 DOI: 10.1039/C5Cc00215J |
0.798 |
|
| 2015 |
Jimenez-Halla JO, 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 Transactions (Cambridge, England : 2003). 44: 6740-7. PMID 25494445 DOI: 10.1039/C4Dt03445G |
0.774 |
|
| 2015 |
Rodríguez-Mayorga M, Ramos-Cordoba E, Salvador P, Solà M, Matito E. Bonding description of the Harpoon mechanism Molecular Physics. 1-11. DOI: 10.1080/00268976.2015.1121297 |
0.775 |
|
| 2015 |
Postils V, Garcia-Borràs M, Solà M, Luis JM, Matito E. On the existence and characterization of molecular electrides Chemical Communications. 51: 4865-4868. DOI: 10.1039/c5cc00215j |
0.596 |
|
| 2015 |
Feixas F, Rodríguez-Mayorga M, Matito E, Solà M. Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices Computational and Theoretical Chemistry. 1053: 173-179. DOI: 10.1016/J.Comptc.2014.09.030 |
0.815 |
|
| 2015 |
Mercero JM, Matito E, Ruipérez F, Infante I, Lopez X, Ugalde JM. Frontispiece: The Electronic Structure of the Al3−Anion: Is it Aromatic? Chemistry - a European Journal. 21: n/a-n/a. DOI: 10.1002/chem.201582761 |
0.771 |
|
| 2015 |
Mercero JM, Matito E, Ruipérez F, Infante I, Lopez X, Ugalde JM. The Electronic Structure of the Al<inf>3</inf><sup>-</sup> Anion: Is it Aromatic? Chemistry - a European Journal. 21: 9610-9614. DOI: 10.1002/chem.201501350 |
0.78 |
|
| 2014 |
Feixas F, Solà M, Barroso JM, Ugalde JM, Matito E. New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices. Journal of Chemical Theory and Computation. 10: 3055-65. PMID 26588276 DOI: 10.1021/Ct5002736 |
0.808 |
|
| 2014 |
Ramos-Cordoba E, Salvador P, Piris M, Matito E. Two new constraints for the cumulant matrix. The Journal of Chemical Physics. 141: 234101. PMID 25527913 DOI: 10.1063/1.4903449 |
0.637 |
|
| 2014 |
Cioslowski J, Strasburger K, Matito E. Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom. The Journal of Chemical Physics. 141: 044128. PMID 25084902 DOI: 10.1063/1.4891301 |
0.8 |
|
| 2014 |
Castro AC, Osorio E, Cabellos JL, Cerpa E, Matito E, Solà M, Swart M, Merino G. Exploring the potential energy surface of E₂P₄ clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4583-90. PMID 24700524 DOI: 10.1002/Chem.201304685 |
0.759 |
|
| 2014 |
Ramos-Cordoba E, Salvador P, Piris M, Matito E. Two new constraints for the cumulant matrix Journal of Chemical Physics. 141. DOI: 10.1063/1.4903449 |
0.498 |
|
| 2014 |
Castro AC, Osorio E, Cabellos JL, Cerpa E, Matito E, Solà M, Swart M, Merino G. Cover Picture: Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches (Chem. Eur. J. 16/2014) Chemistry - a European Journal. 20: 4493-4493. DOI: 10.1002/Chem.201490062 |
0.742 |
|
| 2013 |
Matito E, Salvador P, Styszyński J. Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects. Physical Chemistry Chemical Physics : Pccp. 15: 20080-90. PMID 24154704 DOI: 10.1039/C3Cp51798E |
0.675 |
|
| 2013 |
Matito E, Salvador P, Styszy?ski J. Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects Physical Chemistry Chemical Physics. 15: 20080-20090. DOI: 10.1039/c3cp51798e |
0.633 |
|
| 2012 |
Ramos-Cordoba E, Matito E, Mayer I, Salvador P. Toward a Unique Definition of the Local Spin. Journal of Chemical Theory and Computation. 8: 1270-9. PMID 26596743 DOI: 10.1021/Ct300050C |
0.63 |
|
| 2012 |
Lopez X, Ruipérez F, Piris M, Matxain JM, Matito E, Ugalde JM. 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. Journal of Chemical Theory and Computation. 8: 2646-52. PMID 26592109 DOI: 10.1021/Ct300414T |
0.78 |
|
| 2012 |
Ramos-Cordoba E, Matito E, Salvador P, Mayer I. Local spins: improved Hilbert-space analysis. Physical Chemistry Chemical Physics : Pccp. 14: 15291-8. PMID 23051969 DOI: 10.1039/C2Cp42513K |
0.607 |
|
| 2012 |
Islas R, Poater J, Matito E, Solà M. Molecular structures of M2N2(2-) (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm. Physical Chemistry Chemical Physics : Pccp. 14: 14850-9. PMID 22990879 DOI: 10.1039/C2Cp42210G |
0.785 |
|
| 2012 |
Cioslowski J, Strasburger K, Matito E. The three-electron harmonium atom: the lowest-energy doublet and quadruplet states. The Journal of Chemical Physics. 136: 194112. PMID 22612085 DOI: 10.1063/1.4717461 |
0.792 |
|
| 2012 |
Kundu S, Matito E, Walleck S, Pfaff FF, Heims F, Rábay B, Luis JM, Company A, Braun B, Glaser T, Ray K. O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 2787-91. PMID 22262528 DOI: 10.1002/Chem.201102326 |
0.553 |
|
| 2012 |
Kundu S, Matito E, Walleck S, Pfaff FF, Heims F, Rábay B, Luis JM, Company A, Braun B, Glaser T, Ray K. O-O bond formation mediated by a hexanuclear iron complex supported on a stannoxane core Chemistry - a European Journal. 18: 2787-2791. DOI: 10.1002/chem.201102326 |
0.506 |
|
| 2011 |
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of Chemical Theory and Computation. 7: 1231. PMID 26606368 DOI: 10.1021/ct2001123 |
0.815 |
|
| 2011 |
Cioslowski J, Matito E. Benchmark Full Configuration Interaction Calculations on the Lowest-Energy (2)P and (4)P States of the Three-Electron Harmonium Atom. Journal of Chemical Theory and Computation. 7: 915-920. PMID 26606342 DOI: 10.1021/Ct200053Z |
0.776 |
|
| 2011 |
Feixas F, Vandenbussche J, Bultinck P, Matito E, Solà M. Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds. Physical Chemistry Chemical Physics : Pccp. 13: 20690-703. PMID 22051972 DOI: 10.1039/C1Cp22239B |
0.806 |
|
| 2011 |
Feixas F, Matito E, Poater J, Solà M. Understanding conjugation and hyperconjugation from electronic delocalization measures. The Journal of Physical Chemistry. A. 115: 13104-13. PMID 21932863 DOI: 10.1021/Jp205152N |
0.822 |
|
| 2011 |
Rimola A, Alí-Torres J, Rodríguez-Rodríguez C, Poater J, Matito E, Solà M, Sodupe M. Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity. The Journal of Physical Chemistry. A. 115: 12659-66. PMID 21699142 DOI: 10.1021/Jp203465H |
0.78 |
|
| 2011 |
Matito E, Putz MV. New link between conceptual density functional theory and electron delocalization. The Journal of Physical Chemistry. A. 115: 12459-62. PMID 21561124 DOI: 10.1021/Jp200731D |
0.683 |
|
| 2011 |
Cioslowski J, Matito E. Note: The weak-correlation limit of the three-electron harmonium atom. The Journal of Chemical Physics. 134: 116101. PMID 21428669 DOI: 10.1063/1.3553558 |
0.781 |
|
| 2011 |
Heyndrickx W, Salvador P, Bultinck P, Solà M, Matito E. Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. Journal of Computational Chemistry. 32: 386-95. PMID 20803487 DOI: 10.1002/Jcc.21621 |
0.777 |
|
| 2011 |
Matito E, Feixas F, Solà M. An account on multicenter bonding and its relationship with aromaticity Acta Crystallographica Section a Foundations of Crystallography. 67: C85-C85. DOI: 10.1107/S0108767311097923 |
0.787 |
|
| 2011 |
Cioslowski J, Matito E. Benchmark full configuration interaction calculations on the lowest-energy 2P and 4P states of the three-electron harmonium atom Journal of Chemical Theory and Computation. 7: 915-920. DOI: 10.1021/ct200053z |
0.754 |
|
| 2011 |
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 Theoretical Chemistry Accounts. 128: 419-431. DOI: 10.1007/S00214-010-0805-8 |
0.822 |
|
| 2011 |
Matito E, Poater J, Sola M, von Rague Schleyer P. ChemInform Abstract: Aromaticity and Chemical Reactivity Cheminform. 42: no-no. DOI: 10.1002/CHIN.201115268 |
0.67 |
|
| 2010 |
Sparta M, Hansen MB, Matito E, Toffoli D, Christiansen O. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. Journal of Chemical Theory and Computation. 6: 3162-75. PMID 26616778 DOI: 10.1021/ct100229f |
0.753 |
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| 2010 |
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. Journal of Chemical Theory and Computation. 6: 2736-42. PMID 26616075 DOI: 10.1021/Ct1003548 |
0.813 |
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| 2010 |
Castro AC, Osorio E, Jiménez-Halla JO, Matito E, Tiznado W, Merino G. Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E12(2-) Spherenes (E = Ge, Sn, Pb). Journal of Chemical Theory and Computation. 6: 2701-5. PMID 26616070 DOI: 10.1021/Ct100304C |
0.636 |
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| 2010 |
Sneskov K, Matito E, Kongsted J, Christiansen O. 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. Journal of Chemical Theory and Computation. 6: 839-50. PMID 26613311 DOI: 10.1021/Ct900641W |
0.775 |
|
| 2010 |
Mayer I, Matito E. Calculation of local spins for correlated wave functions. Physical Chemistry Chemical Physics : Pccp. 12: 11308-14. PMID 20676435 DOI: 10.1039/C004427J |
0.587 |
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| 2010 |
Feixas F, Matito E, Solà M, Poater J. Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule. Physical Chemistry Chemical Physics : Pccp. 12: 7126-37. PMID 20485754 DOI: 10.1039/B924972A |
0.813 |
|
| 2010 |
Matito E, Cioslowski J, Vyboishchikov SF. Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species. Physical Chemistry Chemical Physics : Pccp. 12: 6712-6. PMID 20424779 DOI: 10.1039/B926389F |
0.81 |
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| 2010 |
Solà M, Feixas F, Jiménez-Halla JOC, Matito E, Poater J. A critical assessment of the performance of magnetic and electronic indices of aromaticity Symmetry. 2: 1156-1179. DOI: 10.3390/Sym2021156 |
0.822 |
|
| 2010 |
Feixas F, Matito E, Duran M, Solà M, Silvi B. Electron localization function at the correlated level: A natural orbital formulation Journal of Chemical Theory and Computation. 6: 2736-2742. DOI: 10.1021/ct1003548 |
0.818 |
|
| 2010 |
Castro AC, Osorio E, Jiménez-Halla JOC, Matito E, Tiznado W, Merino G. Scalar and spin-orbit relativistic corrections to the NICS and the induced magnetic field: The case of the E12 2- spherenes (E = Ge, Sn, Pb) Journal of Chemical Theory and Computation. 6: 2701-2705. DOI: 10.1021/ct100304c |
0.512 |
|
| 2010 |
Feixas F, Jiménez-Halla JOC, Matito E, Poater J, Solà M. A test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters. An appraisal of electronic and magnetic indicators of aromaticity Journal of Chemical Theory and Computation. 6: 1118-1130. DOI: 10.1021/Ct100034P |
0.793 |
|
| 2009 |
Seidler P, Matito E, Christiansen O. Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model. The Journal of Chemical Physics. 131: 034115. PMID 19624189 DOI: 10.1063/1.3158946 |
0.755 |
|
| 2009 |
Jiménez-Halla JO, Matito E, Blancafort L, Robles J, Solà M. Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts. Journal of Computational Chemistry. 30: 2764-76. PMID 19408281 DOI: 10.1002/Jcc.21291 |
0.724 |
|
| 2009 |
Matito E, Toffoli D, Christiansen O. A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids. The Journal of Chemical Physics. 130: 134104. PMID 19355714 DOI: 10.1063/1.3092921 |
0.75 |
|
| 2009 |
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 viewpoints Coordination Chemistry Reviews. 253: 647-665. DOI: 10.1016/J.Ccr.2008.10.003 |
0.797 |
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| 2009 |
Matito E, Barroso JM, Besalú E, Christiansen O, Luis JM. The vibrational auto-adjusting perturbation theory Theoretical Chemistry Accounts. 123: 41-49. DOI: 10.1007/S00214-009-0535-Y |
0.752 |
|
| 2008 |
Feixas F, Matito E, Solà M, Poater J. Analysis of Hückel's [4n + 2] rule through electronic delocalization measures. The Journal of Physical Chemistry. A. 112: 13231-8. PMID 18834099 DOI: 10.1021/Jp803745F |
0.818 |
|
| 2008 |
Feixas F, Matito E, Poater J, Solà M. On the performance of some aromaticity indices: a critical assessment using a test set. Journal of Computational Chemistry. 29: 1543-54. PMID 18270958 DOI: 10.1002/Jcc.20914 |
0.814 |
|
| 2008 |
Matito E. Comment to ‘A new population analysis: Dipole-moment-conserving charge-set’ by H. Sato, S. Skaki [Chem. Phys. Lett. 434 (2007) 165] Chemical Physics Letters. 451: 169-170. DOI: 10.1016/J.Cplett.2007.11.075 |
0.569 |
|
| 2007 |
Cioslowski J, Matito E, Solà M. Properties of aromaticity indices based on the one-electron density matrix. The Journal of Physical Chemistry. A. 111: 6521-5. PMID 17583327 DOI: 10.1021/Jp0716132 |
0.852 |
|
| 2007 |
Feixas F, Matito E, Poater J, Solà M. Aromaticity of distorted benzene rings: exploring the validity of different indicators of aromaticity. The Journal of Physical Chemistry. A. 111: 4513-21. PMID 17447743 DOI: 10.1021/Jp0703206 |
0.805 |
|
| 2007 |
Matito E, Solà M, Salvador P, Duran M. Electron sharing indexes at the correlated level. Application to aromaticity calculations. Faraday Discussions. 135: 325-45; discussion 3. PMID 17328437 DOI: 10.1039/B605086G |
0.788 |
|
| 2007 |
Matxain JM, Eriksson LA, Mercero JM, Lopez X, Piris M, Ugalde JM, Poater J, Matito E, Solà M. New Solids Based on B12N12Fullerenes The Journal of Physical Chemistry C. 111: 13354-13360. DOI: 10.1021/Jp073773J |
0.79 |
|
| 2007 |
Matito E, Feixas F, Solà M. Electron delocalization and aromaticity measures within the Hückel molecular orbital method Journal of Molecular Structure: Theochem. 811: 3-11. DOI: 10.1016/J.Theochem.2007.01.015 |
0.827 |
|
| 2007 |
Matito E, Feixas F, Sola M. Electron Delocalization and Aromaticity Measures within the Hueckel Molecular Orbital Method Cheminform. 38. DOI: 10.1002/CHIN.200745273 |
0.648 |
|
| 2006 |
Güell M, Matito E, Luis JM, Poater J, Solà M. Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to para-delocalization indexes (PDI). The Journal of Physical Chemistry. A. 110: 11569-74. PMID 17020271 DOI: 10.1021/Jp0631329 |
0.831 |
|
| 2006 |
Matito E, Silvi B, Duran M, Solà M. Electron localization function at the correlated level. The Journal of Chemical Physics. 125: 24301. PMID 16848578 DOI: 10.1063/1.2210473 |
0.795 |
|
| 2006 |
Matito E, Salvador P, Duran M, Solà M. Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes. The Journal of Physical Chemistry. A. 110: 5108-13. PMID 16610832 DOI: 10.1021/Jp057387I |
0.788 |
|
| 2006 |
Matito E, Poater J, Bickelhaupt FM, Solà M. Bonding in methylalkalimetals (CH(3)M)(n) (M = Li, Na, K; n = 1, 4). Agreement and divergences between AIM and ELF analyses. The Journal of Physical Chemistry. B. 110: 7189-98. PMID 16599485 DOI: 10.1021/Jp057517N |
0.795 |
|
| 2006 |
Matito E, Poater J, Duran M, Solà M. Electron fluctuation in pericyclic and pseudopericyclic reactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 111-3. PMID 16317796 DOI: 10.1002/Cphc.200500446 |
0.795 |
|
| 2006 |
Matito E, Duran M, Solà M. Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)] The Journal of Chemical Physics. 125: 059901. DOI: 10.1063/1.2222352 |
0.763 |
|
| 2006 |
Matito E, Duran M, Solà M. A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures Journal of Chemical Education. 83: 1243. DOI: 10.1021/Ed083P1243 |
0.776 |
|
| 2006 |
Jiménez-Halla JOC, Matito E, Robles J, Solà M. Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds Journal of Organometallic Chemistry. 691: 4359-4366. DOI: 10.1016/J.Jorganchem.2006.01.038 |
0.736 |
|
| 2006 |
Matito E, Kobus J, Styszyński J. Bond centred functions in relativistic and non-relativistic calculations for diatomics Chemical Physics. 321: 277-284. DOI: 10.1016/J.Chemphys.2005.08.023 |
0.654 |
|
| 2005 |
Matito E, Solà M, Duran M, Poater J. Comment on the "Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues". The Journal of Physical Chemistry. B. 109: 7591-3; discussion 7. PMID 16851874 DOI: 10.1021/Jp048033E |
0.771 |
|
| 2005 |
Matito E, Poater J, Solà M, Duran M, Salvador P. Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders. The Journal of Physical Chemistry. A. 109: 9904-10. PMID 16833307 DOI: 10.1021/Jp0538464 |
0.805 |
|
| 2005 |
Matito E, Duran M, Solà M. The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization. The Journal of Chemical Physics. 122: 14109. PMID 15638644 DOI: 10.1063/1.1824895 |
0.802 |
|
| 2005 |
Matito E, Solà M, Duran M, Poater J, Chamorro EE. Comment on the "Nature of bonding in the thermal cyclization of (Z)-l,2,4,6-heptatetraene and Its heterosubstituted analogues" Journal of Physical Chemistry B. 109: 7591-7595. DOI: 10.1021/jp048033e |
0.666 |
|
| 2005 |
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 Journal of Molecular Structure: Theochem. 727: 165-171. DOI: 10.1016/J.Theochem.2005.02.020 |
0.781 |
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