| Year |
Citation |
Score |
| 2023 |
de Azevedo Santos L, Trujillo-González DE, Jiménez-Halla JOC, Bickelhaupt FM, Solà M. Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases. Unraveling the Dichotomy. Chemistry (Weinheim An Der Bergstrasse, Germany). e202303185. PMID 37870211 DOI: 10.1002/chem.202303185 |
0.486 |
|
| 2023 |
Poater J, Escayola S, Poater A, Teixidor F, Ottosson H, Viñas C, Solà M. Single─Not Double─3D-Aromaticity in an Oxidized Icosahedral Dodecaiodo-Dodecaborate Cluster. Journal of the American Chemical Society. 145: 22527-22538. PMID 37728951 DOI: 10.1021/jacs.3c07335 |
0.794 |
|
| 2023 |
Poater J, Viñas C, Escayola S, Solà M, Teixidor F. Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o-Carboryne as o-Carborene. Chemistry (Weinheim An Der Bergstrasse, Germany). e202302448. PMID 37702301 DOI: 10.1002/chem.202302448 |
0.784 |
|
| 2023 |
Poater J, Vermeeren P, Hamlin TA, Bickelhaupt FM, Solà M. On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds. Nature Communications. 14: 3872. PMID 37400461 DOI: 10.1038/s41467-023-39498-y |
0.638 |
|
| 2023 |
Besalú-Sala P, Voityuk AA, Luis JM, Solà M. Effect of external electric fields in the charge transfer rates of donor-acceptor dyads: A straightforward computational evaluation. The Journal of Chemical Physics. 158. PMID 37358217 DOI: 10.1063/5.0148941 |
0.496 |
|
| 2023 |
Monreal-Corona R, Solà M, Pla-Quintana A, Poater A. Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism. The Journal of Organic Chemistry. PMID 36940389 DOI: 10.1021/acs.joc.3c00080 |
0.636 |
|
| 2023 |
Posada-Pérez S, Vidal-López A, Solà M, Poater A. 2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction. Physical Chemistry Chemical Physics : Pccp. 25: 8574-8582. PMID 36883855 DOI: 10.1039/d3cp00392b |
0.652 |
|
| 2023 |
Díaz-Cervantes E, Robles J, Solà M, Swart M. The peptide bond rupture mechanism in the serine proteases: an study based on sequential scale models. Physical Chemistry Chemical Physics : Pccp. 25: 8043-8049. PMID 36876585 DOI: 10.1039/d2cp04872h |
0.496 |
|
| 2023 |
Sun F, Tan S, Cao HJ, Lu CS, Tu D, Poater J, Solà M, Yan H. Facile Construction of New Hybrid Conjugation via Boron Cage Extension. Journal of the American Chemical Society. PMID 36744315 DOI: 10.1021/jacs.2c12526 |
0.559 |
|
| 2023 |
Heitkämper J, Posada S, Escayola S, Solà M, Kästner J, Poater A. A non expected alternative Ni(0) Species in the Ni-Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5-Diaza-3,7-diphosphacyclooctane Ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 36688254 DOI: 10.1002/chem.202300193 |
0.78 |
|
| 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 |
0.805 |
|
| 2022 |
Solà M, Bickelhaupt FM. Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules. Journal of Chemical Education. 99: 3497-3501. PMID 36246423 DOI: 10.1021/acs.jchemed.2c00523 |
0.411 |
|
| 2022 |
Posada-Pérez S, Escayola S, Poater J, Solà M, Poater A. Ni(I)-TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization. Dalton Transactions (Cambridge, England : 2003). PMID 35924789 DOI: 10.1039/d2dt01355j |
0.783 |
|
| 2022 |
Poater J, Viñas C, Solà M, Teixidor F. 3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives. Nature Communications. 13: 3844. PMID 35788134 DOI: 10.1038/s41467-022-31267-7 |
0.498 |
|
| 2022 |
Pareras G, Simon S, Poater A, Solà M. Successive Diels-Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C: A Computational Study. The Journal of Organic Chemistry. PMID 35319187 DOI: 10.1021/acs.joc.1c03116 |
0.658 |
|
| 2022 |
Poater J, Viñas C, Olid D, Solà M, Teixidor F. Aromaticity and Extrusion of Benzenoids Linked to [o-COSAN] : Clar Has the Answer. Angewandte Chemie (International Ed. in English). e202200672. PMID 35176201 DOI: 10.1002/anie.202200672 |
0.51 |
|
| 2022 |
Natongchai W, Posada-Pérez S, Phungpanya C, Luque-Urrutia JA, Solà M, D'Elia V, Poater A. Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theoretical Study. The Journal of Organic Chemistry. 87: 2873-2886. PMID 35076236 DOI: 10.1021/acs.joc.1c02770 |
0.643 |
|
| 2022 |
Poater J, Andrada DM, Solà M, Foroutan-Nejad C. Path-dependency of energy decomposition analysis & the elusive nature of bonding. Physical Chemistry Chemical Physics : Pccp. 24: 2344-2348. PMID 35018916 DOI: 10.1039/d1cp04135e |
0.542 |
|
| 2021 |
Tu D, Li J, Sun F, Yan H, Poater J, Solà M. Cage···Cage Interaction: Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials. Jacs Au. 1: 2047-2057. PMID 34841417 DOI: 10.1021/jacsau.1c00348 |
0.54 |
|
| 2021 |
Martínez JP, Solà M, Poater A. Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34523164 DOI: 10.1002/chem.202100840 |
0.637 |
|
| 2021 |
Escayola S, Poater A, Muñoz-Castro A, Solà M. An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene. Chemical Communications (Cambridge, England). PMID 33646237 DOI: 10.1039/d1cc00593f |
0.807 |
|
| 2021 |
Besalú-Sala P, Voityuk AA, Luis JM, Solà M. Evaluation of charge-transfer rates in fullerene-based donor-acceptor dyads with different density functional approximations. Physical Chemistry Chemical Physics : Pccp. 23: 5376-5384. PMID 33645598 DOI: 10.1039/d0cp06510b |
0.572 |
|
| 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 |
0.813 |
|
| 2020 |
Szatylowicz H, Marek PH, Stasyuk OA, Krygowski TM, Solà M. Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity. Rsc Advances. 10: 23350-23358. PMID 35520336 DOI: 10.1039/d0ra04585c |
0.313 |
|
| 2020 |
Besalú-Sala P, Luis JM, Solà M. Bingel-Hirsch Addition of Diethyl Bromomalonate to Ion-Encapsulated Fullerenes M@C (M=Ø, Li, Na, K, Mg, Ca, and Cl). Chemistry (Weinheim An Der Bergstrasse, Germany). 26: 14481-14487. PMID 33463815 DOI: 10.1002/Chem.202003208 |
0.577 |
|
| 2020 |
Luque-Urrutia JA, Kamdar JM, Grotjahn DB, Solà M, Poater A. Understanding the performance of a bisphosphonate Ru water oxidation catalyst. Dalton Transactions (Cambridge, England : 2003). 49: 14052-14060. PMID 33078784 DOI: 10.1039/D0Dt02253E |
0.632 |
|
| 2020 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Photoinduced electron transfer in nanotube⊃C inclusion complexes: phenine . nanographene nanotubes. Chemical Communications (Cambridge, England). PMID 32959809 DOI: 10.1039/D0Cc04261G |
0.33 |
|
| 2020 |
Chen D, Szczepanik DW, Zhu J, Solà M. All-metal Baird aromaticity. Chemical Communications (Cambridge, England). PMID 32940297 DOI: 10.1039/D0Cc05586G |
0.306 |
|
| 2020 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Electron Transfer in Li-Doped Zn-Porphyrin-[10]CPP⊃Fullerene Junction. Charge-Separated Bands with Opposite Response to Polar Environment. The Journal of Physical Chemistry. B. PMID 32915570 DOI: 10.1021/Acs.Jpcb.0C05204 |
0.319 |
|
| 2020 |
Stasyuk OA, Stasyuk AJ, Voityuk AA, Solà M. Covalent functionalization of single-walled carbon nanotubes by Bingel reaction for building charge-transfer complexes. The Journal of Organic Chemistry. PMID 32820915 DOI: 10.1021/Acs.Joc.0C01384 |
0.324 |
|
| 2020 |
Roglans A, Pla-Quintana A, Solà M. Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions. Chemical Reviews. PMID 32786426 DOI: 10.1021/Acs.Chemrev.0C00062 |
0.341 |
|
| 2020 |
Shafir A, Chen WW, Cunillera A, Chen D, Lethu S, López de Moragas A, Zhu J, Solà M, Cuenca AB. Iodane-guided ortho C-H allylation. Angewandte Chemie (International Ed. in English). PMID 32721056 DOI: 10.1002/Anie.202009369 |
0.416 |
|
| 2020 |
Stasyuk OA, Solà M, Swart M, Fonseca Guerra C, Krygowski TM, Szatylowicz H. Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32643813 DOI: 10.1002/Cphc.202000434 |
0.718 |
|
| 2020 |
Escayola S, Solà M, Poater A. Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts. Inorganic Chemistry. PMID 32574492 DOI: 10.1021/Acs.Inorgchem.0C01252 |
0.787 |
|
| 2020 |
Chen D, Szczepanik DW, Zhu J, Solà M. Probing the origin of adaptive aromaticity in 16-valence-electron metallapentalenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32519777 DOI: 10.1002/Chem.202001830 |
0.385 |
|
| 2020 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Triquinoline vs Fullerene based cycloparaphenylene ionic complexes. Comparison of photoinduced charge-shift reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32458434 DOI: 10.1002/Chem.202002179 |
0.373 |
|
| 2020 |
Islas R, Inostroza D, Arias-Olivares D, Zúñiga-Gutiérrez B, Poater J, Solà M. Analysis of the electronic delocalization in some isoelectronic analogues of B doped with beryllium and/or carbon. Physical Chemistry Chemical Physics : Pccp. PMID 32432256 DOI: 10.1039/D0Cp01844A |
0.627 |
|
| 2020 |
Poater J, Viñas C, Bennour I, Escayola S, Solà M, Teixidor F. Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes. Journal of the American Chemical Society. PMID 32323984 DOI: 10.1021/Jacs.0C02228 |
0.804 |
|
| 2020 |
Yan H, Tu D, Poater J, Solà M. nido-Cage···π Bond: A Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications. Angewandte Chemie (International Ed. in English). PMID 32115790 DOI: 10.1002/Anie.201915290 |
0.626 |
|
| 2020 |
Szatylowicz H, Marek PH, Stasyuk OA, Krygowski TM, Solà M. Substituted adenine quartets: interplay between substituent effect, hydrogen bonding and aromaticity Rsc Advances. 10: 23350-23358. DOI: 10.1039/D0Ra04585C |
0.39 |
|
| 2019 |
Toldo J, El Bakouri O, Solà M, Norrby PO, Ottosson H. Is Excited-State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π-Electron Heterocycles? Chempluschem. 84: 712-721. PMID 31944021 DOI: 10.1002/Cplu.201900066 |
0.345 |
|
| 2019 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Cyclo[18]carbon: the smallest all-carbon electron acceptor. Chemical Communications (Cambridge, England). PMID 31825030 DOI: 10.1039/C9Cc08399E |
0.385 |
|
| 2019 |
Solà M, Luque-Urrutia JA, Poater A. Do carbon nano-onions behave as nanoscopic Faraday cages? A comparison of the reactivity of C60, C240, C60@C240, Li+@C60, Li+@C240, and Li+@C60@C240. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31738449 DOI: 10.1002/Chem.201904650 |
0.645 |
|
| 2019 |
Pareras G, Szczepanik DW, Duran M, Solà M, Simon S. Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two -hydroxyaldehyde groups. The importance of topology. The Journal of Organic Chemistry. PMID 31693372 DOI: 10.1021/Acs.Joc.9B02526 |
0.631 |
|
| 2019 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Photoinduced electron transfer and unusual environmental effects in fullerene-Zn-porphyrin-BODIPY triads. Physical Chemistry Chemical Physics. 21: 25098-25107. PMID 31690909 DOI: 10.1039/C9Cp04104D |
0.357 |
|
| 2019 |
Escayola S, Callís M, Poater A, Solà M. Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s. Acs Omega. 4: 10845-10853. PMID 31460182 DOI: 10.1021/acsomega.9b00916 |
0.816 |
|
| 2019 |
Solà M, De Proft F, Bickelhaupt FM. Special Collection: Computational Chemistry. Chemistryopen. 8: 814-816. PMID 31304073 DOI: 10.1002/Open.201900197 |
0.49 |
|
| 2019 |
Artigas A, Vila J, Lledó A, Solà M, Pla-Quintana A, Roglans A. A Rh-Catalyzed Cycloisomerization/Diels-Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles. Organic Letters. PMID 31294992 DOI: 10.1021/Acs.Orglett.9B02032 |
0.787 |
|
| 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 |
0.744 |
|
| 2019 |
Artigas A, Fernandez I, Solà M. The regioselectivity in Diels-Alder cycloadditions of C fullerene with a triplet ground state. The Journal of Organic Chemistry. PMID 31203618 DOI: 10.1021/Acs.Joc.9B00921 |
0.812 |
|
| 2019 |
Poater J, Solà M. Open-shell jellium aromaticity in metal clusters. Chemical Communications (Cambridge, England). PMID 30997449 DOI: 10.1039/C9Cc02067E |
0.571 |
|
| 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 |
0.775 |
|
| 2019 |
Izquierdo M, Platzer B, Stasyuk AJ, Stasyuk O, Voityuk A, Cuesta S, Solá M, Guldi DM, Martin N. All-fullerene Electron Donor-Acceptor Conjugates. Angewandte Chemie (International Ed. in English). PMID 30835927 DOI: 10.1002/Anie.201901863 |
0.361 |
|
| 2019 |
Szczepanik DW, Solà M. Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic? Chemistryopen. 8: 219-227. PMID 30828509 DOI: 10.1002/Open.201900014 |
0.42 |
|
| 2019 |
Villegas-Escobar N, Poater A, Solà M, Schaefer HF, Toro-Labbé A. Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C and cyclopentadiene. Physical Chemistry Chemical Physics : Pccp. 21: 5039-5048. PMID 30762038 DOI: 10.1039/C8Cp07626J |
0.721 |
|
| 2019 |
Ottosson HC, Yadav S, El Bakouri O, Jorner K, Dahlstrand C, Tong H, Solà M. Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird-Aromatic Triplet Ground State Compounds. Chemistry, An Asian Journal. PMID 30659757 DOI: 10.1002/Asia.201801821 |
0.348 |
|
| 2019 |
Luque Urrutia JA, Solà M, Milstein D, Poater A. Mechanism of the Manganese-Pincer Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols. Journal of the American Chemical Society. PMID 30632367 DOI: 10.1021/Jacs.8B11308 |
0.669 |
|
| 2019 |
Torres Ò, Fernàndez M, Díaz-Jiménez À, Pla-Quintana A, Roglans A, Solà M. Examining the factors that govern the regioselectivity in rhodium-catalyzed alkyne cyclotrimerization Organometallics. 38: 2853-2862. DOI: 10.1021/Acs.Organomet.9B00347 |
0.38 |
|
| 2019 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Photoinduced charge shift in Li+ doped giant nested fullerenes Journal of Physical Chemistry C. 123: 16525-16532. DOI: 10.1021/Acs.Jpcc.9B02354 |
0.302 |
|
| 2019 |
Luque-Urrutia JA, Solà M, Poater A. The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst Catalysis Today. DOI: 10.1016/J.Cattod.2019.12.005 |
0.649 |
|
| 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 |
0.745 |
|
| 2019 |
Izquierdo M, Platzer B, Stasyuk AJ, Stasyuk OA, Voityuk AA, Cuesta S, Solà M, Guldi DM, Martín N. Inside Back Cover: All‐Fullerene Electron Donor–Acceptor Conjugates (Angew. Chem. Int. Ed. 21/2019) Angewandte Chemie. 58: 7143-7143. DOI: 10.1002/Anie.201904693 |
0.336 |
|
| 2019 |
Izquierdo M, Platzer B, Stasyuk AJ, Stasyuk OA, Voityuk AA, Cuesta S, Solà M, Guldi DM, Martín N. Innenrücktitelbild: All‐Fullerene Electron Donor–Acceptor Conjugates (Angew. Chem. 21/2019) Angewandte Chemie. 131: 7217-7217. DOI: 10.1002/Ange.201904693 |
0.345 |
|
| 2018 |
Stasyuk AJ, Stasyuk OA, Solà M, Voityuk AA. Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30516859 DOI: 10.1002/Chem.201804999 |
0.348 |
|
| 2018 |
Poater J, Duran M, Solà M. Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons. Frontiers in Chemistry. 6: 561. PMID 30515378 DOI: 10.3389/Fchem.2018.00561 |
0.713 |
|
| 2018 |
García-Rodeja Y, Solà M, Fernández I. Influence of the charge on the reactivity of azafullerenes. Physical Chemistry Chemical Physics : Pccp. PMID 30382266 DOI: 10.1039/C8Cp06031B |
0.348 |
|
| 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 |
0.749 |
|
| 2018 |
Martínez JP, Vizuete M, Arellano LM, Poater A, Bickelhaupt FM, Langa F, Solà M. Regioselectivity of the Pauson-Khand reaction in single-walled carbon nanotubes. Nanoscale. PMID 30059118 DOI: 10.1039/C8Nr03480J |
0.773 |
|
| 2018 |
Postils V, Saint-André M, Timmins A, Li XX, Wang Y, Luis JM, Solà M, de Visser SP. Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes. International Journal of Molecular Sciences. 19. PMID 29986417 DOI: 10.3390/Ijms19071974 |
0.802 |
|
| 2018 |
Stasyuk AJ, Stasyuk OA, Filippone S, Martín N, Solà M, Solà AA. Stereocontrolled photoinduced electron transfer in metal-fullerene hybrids. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29956849 DOI: 10.1002/Chem.201802381 |
0.349 |
|
| 2018 |
Artigas A, Pla-Quintana A, Lledó A, Roglans A, Solà M. Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29863750 DOI: 10.1002/Chem.201802298 |
0.804 |
|
| 2018 |
Szczepanik DW, Solà M, Krygowski TM, Szatylowicz H, Andrzejak M, Pawełek B, Dominikowska J, Kukułka M, Dyduch K. Aromaticity of acenes: the model of migrating π-circuits. Physical Chemistry Chemical Physics : Pccp. 20: 13430-13436. PMID 29722388 DOI: 10.1039/C8Cp01108G |
0.407 |
|
| 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 |
0.804 |
|
| 2018 |
Garcia-Rodeja Y, Solà M, Fernandez I. Rationalizing the Regioselectivity of the Diels-Alder Bis-Cycloaddition of Fullerenes. The Journal of Organic Chemistry. PMID 29470060 DOI: 10.1021/Acs.Joc.8B00218 |
0.381 |
|
| 2018 |
El Bakouri O, Garcia-Borràs M, Girón RM, Filippone S, Martín N, Solà M. On the regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states. Physical Chemistry Chemical Physics : Pccp. PMID 29417103 DOI: 10.1039/C7Cp07965F |
0.347 |
|
| 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 |
0.795 |
|
| 2018 |
Pareras G, Palusiak M, Duran M, Solà M, Simon S. Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring. The Journal of Physical Chemistry. A. PMID 29378123 DOI: 10.1021/Acs.Jpca.7B12066 |
0.637 |
|
| 2018 |
El Bakouri O, Solà M, Poater J. Correction: Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach. Physical Chemistry Chemical Physics : Pccp. 20: 3845-3846. PMID 29359780 DOI: 10.1039/c8cp90017e |
0.495 |
|
| 2018 |
Postils V, Rodríguez M, Sabenya G, Conde A, Díaz-Requejo MM, Pérez PJ, Costas M, Solà M, Luis JM. Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization Acs Catalysis. 8: 4313-4322. DOI: 10.1021/Acscatal.7B03935 |
0.623 |
|
| 2018 |
Artigas A, Pla‐Quintana A, Lledó A, Roglans A, Solà M. Front Cover: Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study (Chem. Eur. J. 42/2018) Chemistry: a European Journal. 24: 10557-10557. DOI: 10.1002/Chem.201803106 |
0.3 |
|
| 2017 |
Szczepanik DW, Andrzejak M, Dominikowska J, Pawełek B, Krygowski TM, Szatylowicz H, Solà M. The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity. Physical Chemistry Chemical Physics : Pccp. PMID 29063082 DOI: 10.1039/C7Cp06114E |
0.424 |
|
| 2017 |
Torres Ò, Solà M, Roglans A, Pla-Quintana A. Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds. Chemical Communications (Cambridge, England). PMID 28829064 DOI: 10.1039/C7Cc04803C |
0.307 |
|
| 2017 |
Cassú D, Parella T, Solà M, Pla-Quintana A, Roglans A. Rhodium-catalysed [2+2+2] cycloaddition reactions of linear allene-ene-ynes to afford fused tricyclic scaffolds. Insights into the mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28779482 DOI: 10.1002/Chem.201703194 |
0.371 |
|
| 2017 |
Artigas A, Lledó A, Pla-Quintana A, Roglans A, Solà M. A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28727187 DOI: 10.1002/Chem.201702494 |
0.815 |
|
| 2017 |
Ayub R, Bakouri OE, Jorner K, Solà M, Ottosson H. Can Baird's and Clar's Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n+2)π-Rings? The Journal of Organic Chemistry. PMID 28535673 DOI: 10.1021/Acs.Joc.7B00906 |
0.805 |
|
| 2017 |
Garcia-Rodeja Y, Sola M, Bickelhaupt FM, Fernandez I. Understanding the Reactivity of Ion-Encapsulated Fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28485506 DOI: 10.1002/Chem.201701506 |
0.518 |
|
| 2017 |
Szczepanik DW, Solà M, Andrzejak M, Pawełek B, Dominikowska J, Kukułka M, Dyduch K, Krygowski TM, Szatylowicz H. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species. Journal of Computational Chemistry. PMID 28436535 DOI: 10.1002/Jcc.24805 |
0.398 |
|
| 2017 |
Kumar A, Duran M, Solà M. Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation? Journal of Computational Chemistry. PMID 28394019 DOI: 10.1002/Jcc.24801 |
0.633 |
|
| 2017 |
Solà M. Why Aromaticity Is a Suspicious Concept? Why? Frontiers in Chemistry. 5: 22. PMID 28393065 DOI: 10.3389/Fchem.2017.00022 |
0.418 |
|
| 2017 |
Garcia-Borràs M, Osuna S, Luis JM, Solà M. Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures. Chemical Communications (Cambridge, England). 53: 4140-4143. PMID 28352903 DOI: 10.1039/C7Cc01750B |
0.605 |
|
| 2017 |
de Visser S, Li XX, Postils V, Sun W, Faponle A, Sola M, Wang Y, Nam W. Reactivity patterns of protonated Compound II and Compound I of Cytochrome P450: What is the better oxidant? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28295741 DOI: 10.1002/Chem.201700363 |
0.79 |
|
| 2017 |
Polo A, Duran J, Juanola R, Real J, Benet-Buchholz J, Solà M, Poater A. Tuning diastereoisomerism in platinum(ii) phosphino- and aminothiolato hydrido complexes New Journal of Chemistry. 41: 3015-3028. DOI: 10.1039/C6Nj04042J |
0.625 |
|
| 2017 |
Vásquez-Espinal A, Poater J, Solà M, Tiznado W, Islas R. Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues New Journal of Chemistry. 41: 1168-1178. DOI: 10.1039/C6Nj02972H |
0.579 |
|
| 2017 |
Meconi GM, Vummaleti SVC, Luque-Urrutia JA, Belanzoni P, Nolan SP, Jacobsen H, Cavallo L, Solà M, Poater A. Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts Organometallics. 36: 2088-2095. DOI: 10.1021/Acs.Organomet.7B00114 |
0.63 |
|
| 2017 |
Garcia-Borràs M, Luis JM, Solà M, Osuna S. The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes Inorganica Chimica Acta. 468: 38-48. DOI: 10.1016/J.Ica.2017.07.044 |
0.614 |
|
| 2017 |
García-Rodeja Y, Solà M, Bickelhaupt FM, Fernández I. Inside Back Cover: Understanding the Reactivity of Ion-Encapsulated Fullerenes (Chem. Eur. J. 46/2017) Chemistry - a European Journal. 23: 11176-11176. DOI: 10.1002/Chem.201702438 |
0.432 |
|
| 2016 |
García-Rodeja Y, Solà M, Fernández I. Predicting and Understanding the Reactivity of Aza[60]fullerenes. The Journal of Organic Chemistry. PMID 27977179 DOI: 10.1021/Acs.Joc.6B02424 |
0.317 |
|
| 2016 |
Martínez JP, Solà M, Voityuk AA. The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27778398 DOI: 10.1002/Chem.201603504 |
0.585 |
|
| 2016 |
Voityuk AA, Solà M. Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240. The Journal of Physical Chemistry. A. 120: 5798-804. PMID 27383921 DOI: 10.1021/Acs.Jpca.6B04127 |
0.322 |
|
| 2016 |
Duran J, Polo A, Real J, Benet-Buchholz J, Solà M, Poater A. Structural Preferences in Phosphanylthiolato Platinum(II) Complexes. Chemistryopen. 5: 2. PMID 27308218 DOI: 10.1002/open.201600005 |
0.632 |
|
| 2016 |
Duran J, Polo A, Real J, Benet-Buchholz J, Solà M, Poater A. Cover Picture: Structural Preferences in Phosphanylthiolato Platinum(II) Complexes (ChemistryOpen 1/2016). Chemistryopen. 5: 1. PMID 27308217 DOI: 10.1002/Open.201600004 |
0.661 |
|
| 2016 |
Duran J, Polo A, Real J, Benet-Buchholz J, Solà M, Poater A. Structural Preferences in Phosphanylthiolato Platinum(II) Complexes. Chemistryopen. 5: 51-9. PMID 27308212 DOI: 10.1002/Open.201500136 |
0.671 |
|
| 2016 |
García-Rodeja Y, Solà M, Fernández I. Understanding the Reactivity of Planar Polycyclic Aromatic Hydrocarbons: Towards the Graphene Limit. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27304921 DOI: 10.1002/Chem.201600900 |
0.316 |
|
| 2016 |
Poater J, Solà M, Viñas C, Teixidor F. Hückel's Rule of Aromaticity Categorizes Aromatic closo Boron Hydride Clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 22: 7437-43. PMID 27120297 DOI: 10.1002/Chem.201600510 |
0.572 |
|
| 2016 |
Martínez JP, Vummaleti SV, Falivene L, Nolan SP, Cavallo L, Solà M, Poater A. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27059290 DOI: 10.1002/Chem.201600383 |
0.784 |
|
| 2016 |
El Bakouri O, Solà M, Poater J. Planar vs. three-dimensional X6(2-), X2Y4(2-), and X3Y3(2-) (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach. Physical Chemistry Chemical Physics : Pccp. 18: 21102-10. PMID 27020701 DOI: 10.1039/C6Cp01109H |
0.576 |
|
| 2016 |
Martínez JP, Solà M, Voityuk AA. Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60 donor-acceptor conjugate. Journal of Computational Chemistry. 37: 1396-405. PMID 26992355 DOI: 10.1002/Jcc.24355 |
0.603 |
|
| 2016 |
Martínez JP, Garcia-Borràs M, Osuna S, Poater J, Bickelhaupt FM, Solà M. Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v -C82. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26991842 DOI: 10.1002/Chem.201504668 |
0.765 |
|
| 2016 |
El-Hamdi M, Solà M, Poater J, Timoshkin AY. Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting. Journal of Computational Chemistry. 37: 1355-62. PMID 26931238 DOI: 10.1002/Jcc.24328 |
0.609 |
|
| 2016 |
Jorner K, Feixas F, Ayub R, Lindh R, Solà M, Ottosson H. Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26791436 DOI: 10.1002/Chem.201504924 |
0.812 |
|
| 2016 |
Garcia-Borràs M, Cerón MR, Osuna S, Izquierdo M, Luis JM, Echegoyen L, Solà M. The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes. Angewandte Chemie (International Ed. in English). PMID 26765333 DOI: 10.1002/Anie.201509057 |
0.632 |
|
| 2016 |
Martínez JP, Langa F, Bickelhaupt FM, Osuna S, Solà M. (4 + 2) and (2 + 2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature The Journal of Physical Chemistry C. 120: 1716-1726. DOI: 10.1021/Acs.Jpcc.5B11499 |
0.679 |
|
| 2016 |
Turias F, Solà M, Falivene L, Cavallo L, Poater A. Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+ Structural Chemistry. 27: 409-417. DOI: 10.1007/S11224-015-0670-0 |
0.649 |
|
| 2016 |
El Bakouri O, Poater J, Feixas F, Solà M. Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1970-1 |
0.798 |
|
| 2016 |
Poater J, Solà M, Viñas C, Teixidor F. Back Cover: Hückel's Rule of Aromaticity Categorizes Aromatic closo
Boron Hydride Clusters (Chem. Eur. J. 22/2016) Chemistry - a European Journal. 22: 7644-7644. DOI: 10.1002/Chem.201601248 |
0.564 |
|
| 2015 |
Martínez JP, Solà M, Poater A. On the Reaction Mechanism of the Rhodium-Catalyzed Arylation of Fullerene (C60) with Organoboron Compounds in the Presence of Water. Chemistryopen. 4: 774-8. PMID 27308203 DOI: 10.1002/Open.201500093 |
0.765 |
|
| 2015 |
El Bakouri O, Duran M, Poater J, Feixas F, Solà M. Octahedral aromaticity in (2S+1)A1g X6(q) clusters (X = Li-C and Be-Si, S = 0-3, and q = -2 to +4). Physical Chemistry Chemical Physics : Pccp. PMID 26689394 DOI: 10.1039/C5Cp07011B |
0.8 |
|
| 2015 |
Zanuy D, Poater J, Solà M, Hamley IW, Alemán C. Fmoc-RGDS based fibrils: atomistic details of their hierarchical assembly. Physical Chemistry Chemical Physics : Pccp. PMID 26659906 DOI: 10.1039/C5Cp04269K |
0.59 |
|
| 2015 |
García-Rodeja Y, Solà M, Bickelhaupt FM, Fernández I. Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26642814 DOI: 10.1002/Chem.201502248 |
0.52 |
|
| 2015 |
Manrique E, Poater A, Fontrodona X, Solà M, Rodríguez M, Romero I. Correction: Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions. Dalton Transactions (Cambridge, England : 2003). PMID 26624900 DOI: 10.1039/C5Dt90220G |
0.656 |
|
| 2015 |
Stasyuk AJ, Cyrański MK, Gryko DT, Solà M. Acidic C-H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions. Journal of Chemical Theory and Computation. 11: 1046-54. PMID 26579756 DOI: 10.1021/Ct501100T |
0.363 |
|
| 2015 |
Torres Ò, Parella T, Solà M, Roglans A, Pla-Quintana A. Enantioselective Rhodium(I) Donor Carbenoid-Mediated Cascade Triggered by a Base-Free Decomposition of Arylsulfonyl Hydrazones. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 16240-5. PMID 26397988 DOI: 10.1002/Chem.201502909 |
0.388 |
|
| 2015 |
Manrique E, Poater A, Fontrodona X, Solà M, Rodríguez M, Romero I. Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions. Dalton Transactions (Cambridge, England : 2003). 44: 17529-43. PMID 26389716 DOI: 10.1039/C5Dt02787J |
0.658 |
|
| 2015 |
Postils V, Company A, Solà M, Costas M, Luis JM. Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent. Inorganic Chemistry. 54: 8223-36. PMID 26288338 DOI: 10.1021/Acs.Inorgchem.5B00583 |
0.79 |
|
| 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 |
0.813 |
|
| 2015 |
Lepetit C, Poater J, Alikhani ME, Silvi B, Canac Y, Contreras-García J, Solà M, Chauvin R. The missing entry in the agostic-anagostic series: Rh(I)-η(1)-C interactions in P(CH)P pincer complexes. Inorganic Chemistry. 54: 2960-9. PMID 25714128 DOI: 10.1021/Acs.Inorgchem.5B00069 |
0.597 |
|
| 2015 |
Bickelhaupt FM, Solà M, Fernández I. Understanding the reactivity of endohedral metallofullerenes: C78 versus Sc3N@C78. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 5760-8. PMID 25712338 DOI: 10.1002/Chem.201500067 |
0.524 |
|
| 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 |
0.789 |
|
| 2015 |
Maroto EE, Mateos J, Garcia-Borràs M, Osuna S, Filippone S, Herranz MÁ, Murata Y, Solà M, Martín N. Enantiospecific cis-trans isomerization in chiral fulleropyrrolidines: hydrogen-bonding assistance in the carbanion stabilization in H2O@C60. Journal of the American Chemical Society. 137: 1190-7. PMID 25558918 DOI: 10.1021/Ja5108854 |
0.396 |
|
| 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 |
0.753 |
|
| 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 |
0.766 |
|
| 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 |
0.812 |
|
| 2015 |
Ayers PL, Boyd RJ, Bultinck P, Caffarel M, Carbó-Dorca R, Causá M, Cioslowski J, Contreras-Garcia J, Cooper DL, Coppens P, Gatti C, Grabowsky S, Lazzeretti P, Macchi P, Martín Pendás Á, et al. Six questions on topology in theoretical chemistry Computational and Theoretical Chemistry. 1053: 2-16. DOI: 10.1016/J.Comptc.2014.09.028 |
0.492 |
|
| 2015 |
Szatylowicz H, Krygowski TM, Solà M, Palusiak M, Dominikowska J, Stasyuk OA, Poater J. Why 1,2-quinone derivatives are more stable than their 2,3-analogues? Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1635-5 |
0.63 |
|
| 2015 |
Martínez JP, Osuna S, Solà M, Voityuk A. Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Theoretical Chemistry Accounts. 134: 12. DOI: 10.1007/S00214-015-1614-X |
0.579 |
|
| 2015 |
Bickelhaupt FM, Solà M, Fernández I. Inside Back Cover: Understanding the Reactivity of Endohedral Metallofullerenes: C78versus Sc3N@C78(Chem. Eur. J. 15/2015) Chemistry - a European Journal. 21: 5987-5987. DOI: 10.1002/Chem.201590060 |
0.476 |
|
| 2014 |
Fernández I, Solà M, Bickelhaupt FM. Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe). Journal of Chemical Theory and Computation. 10: 3863-70. PMID 26588531 DOI: 10.1021/Ct500444Z |
0.526 |
|
| 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 |
0.798 |
|
| 2014 |
Poater J, Solà M, Viñas C, Teixidor F. π aromaticity and three-dimensional aromaticity: two sides of the same coin? Angewandte Chemie (International Ed. in English). 53: 12191-5. PMID 25223923 DOI: 10.1002/Anie.201407359 |
0.614 |
|
| 2014 |
Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes. Chemical Society Reviews. 43: 5089-105. PMID 24831453 DOI: 10.1039/C4Cs00040D |
0.721 |
|
| 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 |
0.763 |
|
| 2014 |
Haraburda E, Torres Ó, Parella T, Solà M, Pla-Quintana A. Stereoselective rhodium-catalysed [2+2+2] cycloaddition of linear allene-ene/yne-allene substrates: reactivity and theoretical mechanistic studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 5034-45. PMID 24615797 DOI: 10.1002/Chem.201304463 |
0.36 |
|
| 2014 |
Di Giovanni C, Poater A, Benet-Buchholz J, Cavallo L, Solà M, Llobet A. Dinuclear Ru-aqua complexes for selective epoxidation catalysis based on supramolecular substrate orientation effects. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 3898-902. PMID 24590438 DOI: 10.1002/Chem.201304699 |
0.711 |
|
| 2014 |
Islas R, Poater J, Solà M. Analysis of the Aromaticity of Five-Membered Heterometallacycles Containing Os, Ru, Rh, and Ir Organometallics. 33: 1762-1773. DOI: 10.1021/Om500119C |
0.595 |
|
| 2014 |
Horbatenko Y, Pérez JP, Hernández P, Swart M, Solà M. Reaction mechanisms for the formation of mono-and dipropylene glycol from the propylene oxide hydrolysis over ZSM-5 zeolite Journal of Physical Chemistry C. 118: 21952-21962. DOI: 10.1021/Jp504432A |
0.557 |
|
| 2014 |
Torres O, Roglans A, Pla-Quintana A, Luis JM, Solà M. Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation Journal of Organometallic Chemistry. 768: 15-22. DOI: 10.1016/J.Jorganchem.2014.06.014 |
0.642 |
|
| 2014 |
Córdova-Mateo E, Poater J, Teixeira-Dias B, Bertran O, Estrany F, del Valle LJ, Solà M, Alemán C. Electroactive polymers for the detection of morphine Journal of Polymer Research. 21. DOI: 10.1007/S10965-014-0565-6 |
0.545 |
|
| 2014 |
Poater J, Solà M, Alkorta I, Elguero J. Aromaticity and Magnetic Properties of 1- and 2-Indenones and Their Aza Derivatives European Journal of Organic Chemistry. 2014: 5370-5377. DOI: 10.1002/Ejoc.201402509 |
0.533 |
|
| 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 |
0.743 |
|
| 2013 |
Garcia-Borràs M, Solà M, Lauvergnat D, Reis H, Luis JM, Kirtman B. A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions. Journal of Chemical Theory and Computation. 9: 520-32. PMID 26589051 DOI: 10.1021/Ct300805P |
0.584 |
|
| 2013 |
Solà M. Forty years of Clar's aromatic π-sextet rule. Frontiers in Chemistry. 1: 22. PMID 24790950 DOI: 10.3389/Fchem.2013.00022 |
0.306 |
|
| 2013 |
Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14931-40. PMID 24038547 DOI: 10.1002/Chem.201302202 |
0.7 |
|
| 2013 |
Díaz-Cervantes E, Poater J, Robles J, Swart M, Solà M. Unraveling the origin of the relative stabilities of group 14 M 2N2 2+ (M, N = C, Si, Ge, Sn, and Pb) isomer clusters Journal of Physical Chemistry A. 117: 10462-10469. PMID 24003994 DOI: 10.1021/Jp406071D |
0.69 |
|
| 2013 |
Garcia-Borràs M, Osuna S, Swart M, Luis JM, Echegoyen L, Solà M. Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts. Chemical Communications (Cambridge, England). 49: 8767-9. PMID 23959275 DOI: 10.1039/C3Cc44505D |
0.699 |
|
| 2013 |
El-Hamdi M, Solà M, Frenking G, Poater J. Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: molecular structure and bonding. The Journal of Physical Chemistry. A. 117: 8026-34. PMID 23879264 DOI: 10.1021/Jp4051403 |
0.606 |
|
| 2013 |
Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes. Angewandte Chemie (International Ed. in English). 52: 9275-8. PMID 23843212 DOI: 10.1002/Anie.201303636 |
0.642 |
|
| 2013 |
Vaquer L, Poater A, De Tovar J, García-Antón J, Solà M, Llobet A, Sala X. Ruthenium complexes with chiral bis-pinene ligands: an array of subtle structural diversity. Inorganic Chemistry. 52: 4985-92. PMID 23618101 DOI: 10.1021/Ic302678B |
0.669 |
|
| 2013 |
Poater A, Solà M. Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper(I) complex. Beilstein Journal of Organic Chemistry. 9: 585-93. PMID 23616799 DOI: 10.3762/Bjoc.9.63 |
0.654 |
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| 2013 |
Fernández I, Solà M, Bickelhaupt FM. Why do cycloaddition reactions involving C60 prefer [6,6] over [5,6] bonds? Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 7416-22. PMID 23576307 DOI: 10.1002/Chem.201300648 |
0.537 |
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| 2013 |
El-Hamdi M, Poater J, Bickelhaupt FM, Solà M. X2Y2 isomers: tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te). Inorganic Chemistry. 52: 2458-65. PMID 23421520 DOI: 10.1021/Ic3023503 |
0.655 |
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| 2013 |
Poater J, Solà M, Viñas C, Teixidor F. A simple link between hydrocarbon and borohydride chemistries. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 4169-75. PMID 23418029 DOI: 10.1002/Chem.201204397 |
0.601 |
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| 2013 |
Garcia-Borràs M, Luis JM, Swart M, Solà M. Diels-Alder and retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C(2v)-C(82): regioselectivity and product stability. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 4468-79. PMID 23401007 DOI: 10.1002/Chem.201203517 |
0.706 |
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| 2013 |
Pan S, Solà M, Chattaraj PK. On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions. The Journal of Physical Chemistry. A. 117: 1843-52. PMID 23373511 DOI: 10.1021/Jp312750N |
0.325 |
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| 2013 |
Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity. Chemical Communications (Cambridge, England). 49: 1220-2. PMID 23282733 DOI: 10.1039/C2Cc38390J |
0.698 |
|
| 2013 |
Zborowski K, Solá M, Poater J, Proniewicz L. Aromatic properties of 8-hydroxyquinoline and its metal complexes Open Chemistry. 11: 655-663. DOI: 10.2478/S11532-013-0215-6 |
0.616 |
|
| 2013 |
Armangué L, Solà M, Swart M. Nuclear magnetic resonance shieldings of water clusters: Is it possible to reach the complete basis set limit by extrapolation Molecular Physics. 111: 1332-1344. DOI: 10.1080/00268976.2013.793832 |
0.54 |
|
| 2013 |
Zanuy D, Teixeira-Dias B, Del Valle LJ, Poater J, Solà M, Alemán C. Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases Rsc Advances. 3: 2639-2649. DOI: 10.1039/C2Ra22640E |
0.583 |
|
| 2013 |
El-Hamdi M, El Bakouri El Farri O, Salvador P, Abdelouahid BA, El Begrani MS, Poater J, Solà M. Analysis of the relative stabilities of ortho, meta, and para MClY(XC 4H4)(PH3)2 heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO) Organometallics. 32: 4892-4903. DOI: 10.1021/Om400629W |
0.582 |
|
| 2013 |
Poater A, Falivene L, Cavallo L, Llobet A, Rodríguez M, Romero I, Solà M. Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts Chemical Physics Letters. 577: 142-146. DOI: 10.1016/J.Cplett.2013.05.032 |
0.677 |
|
| 2013 |
Rich J, Rodríguez M, Romero I, Fontrodona X, Van Leeuwen PWNM, Freixa Z, Sala X, Poater A, Solà M. N-tetradentate spanamine derivatives and their MnII-complexes as catalysts for epoxidation of alkenes European Journal of Inorganic Chemistry. 1213-1224. DOI: 10.1002/Ejic.201201154 |
0.63 |
|
| 2013 |
Poater J, Solà M, Viñas C, Teixidor F. Back Cover: A Simple Link between Hydrocarbon and Borohydride Chemistries (Chem. Eur. J. 13/2013) Chemistry - a European Journal. 19: 4372-4372. DOI: 10.1002/Chem.201390044 |
0.554 |
|
| 2013 |
Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Back Cover: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. Int. Ed. 35/2013) Angewandte Chemie International Edition. 52: 9332-9332. DOI: 10.1002/Anie.201305725 |
0.652 |
|
| 2013 |
Garcia‐Borràs M, Osuna S, Swart M, Luis JM, Solà M. Rücktitelbild: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. 35/2013) Angewandte Chemie. 125: 9502-9502. DOI: 10.1002/Ange.201305725 |
0.654 |
|
| 2012 |
Garcia-Borràs M, Romero-Rivera A, Osuna S, Luis JM, Swart M, Solà M. The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes. Journal of Chemical Theory and Computation. 8: 1671-83. PMID 26593661 DOI: 10.1021/Ct300044X |
0.702 |
|
| 2012 |
Garcia-Borràs M, Solà M, Luis JM, Kirtman B. Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides. Journal of Chemical Theory and Computation. 8: 2688-97. PMID 26592114 DOI: 10.1021/Ct300433Q |
0.613 |
|
| 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 |
0.784 |
|
| 2012 |
Poater A, Saliner AG, Cavallo L, Poch M, Solà M, Worth AP. Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine Current Medicinal Chemistry. 19: 5219-5225. PMID 22934759 DOI: 10.2174/092986712803530548 |
0.668 |
|
| 2012 |
Casanovas J, Aradilla D, Poater J, Solà M, Estrany F, Alemán C. Properties of poly(3-halidethiophene)s. Physical Chemistry Chemical Physics : Pccp. 14: 10050-62. PMID 22699749 DOI: 10.1039/C2Cp40436B |
0.604 |
|
| 2012 |
Osuna S, Valencia R, Rodríguez-Fortea A, Swart M, Solà M, Poblet JM. Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 8944-56. PMID 22692922 DOI: 10.1002/Chem.201200940 |
0.557 |
|
| 2012 |
Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The exohedral Diels-Alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D(3h)-C78: comparison with D(3h)-C78 and M3N@D(3h)-C78 (M=Sc and Y) reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7141-54. PMID 22517499 DOI: 10.1002/Chem.201103701 |
0.692 |
|
| 2012 |
Sablon N, De Proft F, Solà M, Geerlings P. The linear response kernel of conceptual DFT as a measure of aromaticity. Physical Chemistry Chemical Physics : Pccp. 14: 3960-7. PMID 22322586 DOI: 10.1039/C2Cp23372J |
0.315 |
|
| 2012 |
Osuna S, Rodríguez-Fortea A, Poblet JM, Solà M, Swart M. Product formation in the Prato reaction on Sc3N@D(5h)-C80: preference for [5,6]-bonds, and not pyracylenic bonds. Chemical Communications (Cambridge, England). 48: 2486-8. PMID 22241074 DOI: 10.1039/C2Cc17210K |
0.566 |
|
| 2012 |
Poater J, Swart M, Solà M. An assessment of the validity of the maximum hardness principle in chemical reactions Journal of the Mexican Chemical Society. 56: 311-315. DOI: 10.29356/Jmcs.V56I3.295 |
0.661 |
|
| 2012 |
Nuñez-Zarur F, Poater J, Rodríguez-Santiago L, Solans-Monfort X, Solà M, Sodupe M. On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors Computational and Theoretical Chemistry. 996: 57-67. DOI: 10.1016/J.Comptc.2012.07.015 |
0.66 |
|
| 2012 |
Osuna S, Valencia R, Rodríguez-Fortea A, Swart M, Solà M, Poblet JM. Cover Picture: Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster (Chem. Eur. J. 29/2012) Chemistry - a European Journal. 18: 8849-8849. DOI: 10.1002/Chem.201290120 |
0.531 |
|
| 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 |
0.791 |
|
| 2011 |
Dachs A, Pla-Quintana A, Parella T, Solà M, Roglans A. Intramolecular [2+2+2] cycloaddition reactions of yne-ene-yne and yne-yne-ene enediynes catalysed by Rh(I): experimental and theoretical mechanistic studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 14493-507. PMID 22109800 DOI: 10.1002/Chem.201102210 |
0.317 |
|
| 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 |
0.795 |
|
| 2011 |
Poater J, Feixas F, Bickelhaupt FM, Solà M. All-metal aromatic clusters M4(2-) (M = B, Al, and Ga). Are π-electrons distortive or not? Physical Chemistry Chemical Physics : Pccp. 13: 20673-81. PMID 22011729 DOI: 10.1039/C1Cp22759A |
0.824 |
|
| 2011 |
Poater J, Solà M. Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ½) rule. Chemical Communications (Cambridge, England). 47: 11647-9. PMID 21952479 DOI: 10.1039/C1Cc14958J |
0.563 |
|
| 2011 |
El-Hamdi M, Tiznado W, Poater J, Solà M. An analysis of the isomerization energies of 1,2-/1,3-diazacyclobutadiene, pyrazole/imidazole, and pyridazine/pyrimidine with the turn-upside-down approach. The Journal of Organic Chemistry. 76: 8913-21. PMID 21951155 DOI: 10.1021/Jo201639K |
0.61 |
|
| 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 |
0.816 |
|
| 2011 |
Curutchet C, Poater J, Solà M, Elguero J. Analysis of the effects of N-substituents on some aspects of the aromaticity of imidazoles and pyrazoles. The Journal of Physical Chemistry. A. 115: 8571-7. PMID 21718013 DOI: 10.1021/Jp204263P |
0.593 |
|
| 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 |
0.787 |
|
| 2011 |
Serrano I, López MI, Ferrer Ã, Poater A, Parella T, Fontrodona X, Solà M, Llobet A, RodrÃguez M, Romero I. New ru(II) complexes containing oxazoline ligands as epoxidation catalysts. Influence of the substituents on the catalytic performance. Inorganic Chemistry. 50: 6044-54. PMID 21650155 DOI: 10.1021/Ic200053F |
0.684 |
|
| 2011 |
Foroutan-Nejad C, Shahbazian S, Feixas F, Rashidi-Ranjbar P, Solà M. A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic rings. Journal of Computational Chemistry. 32: 2422-31. PMID 21598277 DOI: 10.1002/Jcc.21824 |
0.783 |
|
| 2011 |
Solomon SA, Bickelhaupt FM, Layfield RA, Nilsson M, Poater J, Solà M. A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory. Chemical Communications (Cambridge, England). 47: 6162-4. PMID 21519627 DOI: 10.1039/C1Cc11697E |
0.655 |
|
| 2011 |
Swart M, Güell M, Solà M. A multi-scale approach to spin crossover in Fe(II) compounds. Physical Chemistry Chemical Physics : Pccp. 13: 10449-56. PMID 21505661 DOI: 10.1039/C1Cp20646J |
0.503 |
|
| 2011 |
Osuna S, Swart M, Solà M. Dispersion corrections essential for the study of chemical reactivity in fullerenes. The Journal of Physical Chemistry. A. 115: 3491-6. PMID 21438570 DOI: 10.1021/Jp1091575 |
0.558 |
|
| 2011 |
Swart M, Solà M, Bickelhaupt FM. Inter- and intramolecular dispersion interactions. Journal of Computational Chemistry. 32: 1117-27. PMID 21387338 DOI: 10.1002/Jcc.21693 |
0.656 |
|
| 2011 |
Armangué L, Solà M, Swart M. Nuclear shieldings with the SSB-D functional. The Journal of Physical Chemistry. A. 115: 1250-6. PMID 21299251 DOI: 10.1021/Jp108327C |
0.518 |
|
| 2011 |
Szatyłowicz H, Krygowski TM, Palusiak M, Poater J, Solà M. Routes of π-electron delocalization in 4-substituted-1,2-benzoquinones. The Journal of Organic Chemistry. 76: 550-6. PMID 21182269 DOI: 10.1021/Jo102065E |
0.636 |
|
| 2011 |
Osuna S, Swart M, Solà M. The reactivity of endohedral fullerenes. What can be learnt from computational studies? Physical Chemistry Chemical Physics : Pccp. 13: 3585-603. PMID 21109874 DOI: 10.1039/C0Cp01594F |
0.575 |
|
| 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 |
0.758 |
|
| 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 |
0.795 |
|
| 2011 |
Teixeira-Dias B, Zanuy D, Poater J, Solà M, Estrany F, Del Valle LJ, Alemán C. Binding of 6-mer single-stranded homo-nucleotides to poly(3,4- ethylenedioxythiophene): Specific hydrogen bonds with guanine Soft Matter. 7: 9922-9932. DOI: 10.1039/C1Sm05856H |
0.611 |
|
| 2011 |
Dachs A, Roglans A, Solà M. RhCl(PPh3)3-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism Organometallics. 30: 3151-3159. DOI: 10.1021/Om200227E |
0.326 |
|
| 2011 |
Penna GL, Furlan S, Solà M. Measuring electron sharing between atoms in first-principle simulations Theoretical Chemistry Accounts. 130: 27-36. DOI: 10.1007/S00214-011-0955-3 |
0.367 |
|
| 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 |
0.81 |
|
| 2010 |
Swart M, Solà M, Bickelhaupt FM. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy. Journal of Chemical Theory and Computation. 6: 3145-52. PMID 26616777 DOI: 10.1021/ct100454c |
0.613 |
|
| 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 |
0.794 |
|
| 2010 |
Casitas A, Poater A, Solà M, Stahl SS, Costas M, Ribas X. Molecular mechanism of acid-triggered aryl-halide reductive elimination in well-defined aryl-Cu(III)-halide species. Dalton Transactions (Cambridge, England : 2003). 39: 10458-63. PMID 20886163 DOI: 10.1039/C0Dt00284D |
0.658 |
|
| 2010 |
Jabłoński M, Solà M. Influence of confinement on hydrogen bond energy. The case of the FH···NCH dimer. The Journal of Physical Chemistry. A. 114: 10253-60. PMID 20738112 DOI: 10.1021/Jp104968X |
0.324 |
|
| 2010 |
Ribas X, Calle C, Poater A, Casitas A, Gómez L, Xifra R, Parella T, Benet-Buchholz J, Schweiger A, Mitrikas G, Solà M, Llobet A, Stack TD. Facile C-H bond cleavage via a proton-coupled electron transfer involving a C-H...Cu(II) interaction. Journal of the American Chemical Society. 132: 12299-306. PMID 20712320 DOI: 10.1021/Ja101599E |
0.678 |
|
| 2010 |
Andrada DM, Jimenez-Halla JO, Solà M. Mechanism of the aminolysis of Fischer alkoxy and thiocarbene complexes: a DFT study. The Journal of Organic Chemistry. 75: 5821-36. PMID 20704176 DOI: 10.1021/Jo100738X |
0.342 |
|
| 2010 |
Swart M, Güell M, Luis JM, Solà M. Spin-state-corrected Gaussian-type orbital basis sets. The Journal of Physical Chemistry. A. 114: 7191-7. PMID 20553033 DOI: 10.1021/Jp102712Z |
0.661 |
|
| 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 |
0.799 |
|
| 2010 |
Poater A, Gallegos Saliner A, Solà M, Cavallo L, Worth AP. Computational methods to predict the reactivity of nanoparticles through structure-property relationships. Expert Opinion On Drug Delivery. 7: 295-305. PMID 20201736 DOI: 10.1517/17425240903508756 |
0.678 |
|
| 2010 |
Osuna S, Swart M, Solà M. On the mechanism of action of fullerene derivatives in superoxide dismutation. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 3207-14. PMID 20119990 DOI: 10.1002/Chem.200902728 |
0.575 |
|
| 2010 |
Poater J, Casanovas J, Solà M, Alemán C. Examining the planarity of poly(3,4-ethylenedioxythiophene): consideration of self-rigidification, electronic, and geometric effects. The Journal of Physical Chemistry. A. 114: 1023-8. PMID 19954160 DOI: 10.1021/Jp908764S |
0.627 |
|
| 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 |
0.812 |
|
| 2010 |
Dachs A, Osuna S, Roglans A, Solà M. Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson’s Catalyst, RhCl(PPh3)3 Organometallics. 29: 562-569. DOI: 10.1021/Om900836B |
0.331 |
|
| 2010 |
Osuna S, Torrent-Sucarrat M, Solà M, Geerlings P, Ewels CP, Lier GV. Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination Journal of Physical Chemistry C. 114: 3340-3345. DOI: 10.1021/Jp908887N |
0.636 |
|
| 2010 |
Islas R, Martínez-Guajardo G, Jiménez-Halla JOC, Solà M, Merino G. Not all that has a negative NICS is aromatic: The case of the H-bonded cyclic Trimer of HF Journal of Chemical Theory and Computation. 6: 1131-1135. DOI: 10.1021/Ct100098C |
0.377 |
|
| 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 |
0.795 |
|
| 2010 |
Güell M, Solà M, Swart M. Spin-state splittings of iron(II) complexes with trispyrazolyl ligands Polyhedron. 29: 84-93. DOI: 10.1016/J.Poly.2009.06.006 |
0.541 |
|
| 2010 |
Zborowski KK, Solà M, Poater J, Proniewicz LM. Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones Journal of Physical Organic Chemistry. 24: 499-506. DOI: 10.1002/Poc.1794 |
0.604 |
|
| 2009 |
Osuna S, Torrent-Sucarrat M, Ewels CP, Solà M, Geerlings P, Van Lier G. Local aromaticity of pristine and fluorinated carbon nanotubes. Journal of Nanoscience and Nanotechnology. 9: 6078-83. PMID 19908497 DOI: 10.1166/Jnn.2009.1570 |
0.64 |
|
| 2009 |
Osuna S, Swart M, Solà M. Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe). Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13111-23. PMID 19859923 DOI: 10.1002/Chem.200901224 |
0.567 |
|
| 2009 |
Jimenez-Halla JO, Solà M. Dötz benzannulation reactions: heteroatom and substituent effects in chromium Fischer carbene complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 12503-20. PMID 19813236 DOI: 10.1002/Chem.200901359 |
0.306 |
|
| 2009 |
Delgado JL, Osuna S, Bouit PA, Martínez-Alvarez R, Espíldora E, Solà M, Martín N. Competitive retro-cycloaddition reaction in fullerene dimers connected through pyrrolidinopyrazolino rings. The Journal of Organic Chemistry. 74: 8174-80. PMID 19785423 DOI: 10.1021/Jo901644B |
0.349 |
|
| 2009 |
Osuna S, Swart M, Baerends EJ, Bickelhaupt FM, Solà M. Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2955-65. PMID 19768720 DOI: 10.1002/Cphc.200900480 |
0.742 |
|
| 2009 |
Swart M, Solà M, Bickelhaupt FM. A new all-round density functional based on spin states and S(N)2 barriers. The Journal of Chemical Physics. 131: 094103. PMID 19739845 DOI: 10.1063/1.3213193 |
0.638 |
|
| 2009 |
Osuna S, Morera J, Cases M, Morokuma K, Solà M. Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes. The Journal of Physical Chemistry. A. 113: 9721-6. PMID 19663407 DOI: 10.1021/Jp904294Y |
0.314 |
|
| 2009 |
Izquierdo M, Osuna S, Filippone S, Martín-Domenech A, Solà M, Martín N. Regioselective intramolecular nucleophilic addition of alcohols to C60: one-step formation of a cis-1 bicyclic-fused fullerene. The Journal of Organic Chemistry. 74: 6253-9. PMID 19610613 DOI: 10.1021/Jo901171R |
0.386 |
|
| 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 |
0.72 |
|
| 2009 |
Dachs A, Torrent A, Roglans A, Parella T, Osuna S, Solà M. Rhodium(I)-catalysed intramolecular [2+2+2] cyclotrimerisations of 15-, 20- and 25-membered azamacrocycles: experimental and theoretical mechanistic studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5289-300. PMID 19388030 DOI: 10.1002/Chem.200802548 |
0.336 |
|
| 2009 |
Palusiak M, Simon S, Solà M. Interplay between intramolecular resonance-assisted hydrogen bonding and local aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes. The Journal of Organic Chemistry. 74: 2059-66. PMID 19195998 DOI: 10.1021/Jo802498H |
0.386 |
|
| 2009 |
Güell M, Luis JM, Rodríguez-Santiago L, Sodupe M, Solà M. Structure, bonding, and relative stability of the ground and low-lying electronic states of CuO2. The role of exact exchange. The Journal of Physical Chemistry. A. 113: 1308-17. PMID 19146445 DOI: 10.1021/Jp8031379 |
0.603 |
|
| 2009 |
Osuna S, Swart M, Solà M. The Diels-Alder reaction on endohedral Y3N@C78: the importance of the fullerene strain energy. Journal of the American Chemical Society. 131: 129-39. PMID 19143094 DOI: 10.1021/Ja8048783 |
0.595 |
|
| 2009 |
Izquierdo M, Osuna S, Filippone S, Martín-Domenech A, Solà M, Martín N. H-bond-assisted regioselective (cis-1) intramolecular nucleophilic addition of the hydroxyl group to [60]fullerene. The Journal of Organic Chemistry. 74: 1480-7. PMID 19125635 DOI: 10.1021/Jo802152X |
0.394 |
|
| 2009 |
Güell M, Luis JM, Siegbahn PEM, Solà M. Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo-copper(II) complex Journal of Biological Inorganic Chemistry. 14: 273-285. PMID 19015901 DOI: 10.1007/S00775-008-0447-7 |
0.57 |
|
| 2009 |
Güell M, Luis JM, Solà M, Siegbahn PEM. Theoretical study of the hydroxylation of phenolates by the Cu 2O2(N,N′-dimethylethylenediamine)2 2+ complex Journal of Biological Inorganic Chemistry. 14: 229-242. PMID 18972140 DOI: 10.1007/S00775-008-0443-Y |
0.598 |
|
| 2009 |
Poater A, Saliner AG, Carbó-Dorca R, Poater J, Solà M, Cavallo L, Worth AP. Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine. Journal of Computational Chemistry. 30: 275-84. PMID 18615420 DOI: 10.1002/Jcc.21041 |
0.758 |
|
| 2009 |
Swart M, Solà M, Bickelhaupt FM. Switching between OPTX and PBE exchange functionals Journal of Computational Methods in Sciences and Engineering. 9: 69-77. DOI: 10.3233/Jcm-2009-0230 |
0.659 |
|
| 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 |
0.768 |
|
| 2009 |
Blancafort L, Duran M, Poater J, Salvador P, Simon S, Solà M, Voityuk AA. Excess charge delocalization in organic and biological molecules: some theoretical notions Theoretical Chemistry Accounts. 123: 29-40. DOI: 10.1007/S00214-009-0538-8 |
0.701 |
|
| 2009 |
Izquierdo M, Osuna S, Filippone S, Martín-Domenech A, Solà M, Martín N. On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C60 European Journal of Organic Chemistry. 2009: 6231-6238. DOI: 10.1002/Ejoc.200900835 |
0.414 |
|
| 2009 |
Sulway SA, Girshfeld R, Solomon SA, Muryn CA, Poater J, Solà M, Bickelhaupt FM, Layfield RA. Alkali metal complexes of silyl-substituted ansa-(Tris)allyl ligands: Metal-, Co-Ligand- and substituent-dependent stereochemistry European Journal of Inorganic Chemistry. 4157-4167. DOI: 10.1002/Ejic.200900618 |
0.653 |
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| 2008 |
Bento AP, Solà M, Bickelhaupt FM. E2 and SN2 Reactions of X(-) + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study. Journal of Chemical Theory and Computation. 4: 929-40. PMID 26621234 DOI: 10.1021/Ct700318E |
0.49 |
|
| 2008 |
Poater A, Ribas X, Llobet A, Cavallo L, Solà M. Complete mechanism of sigma* intramolecular aromatic hydroxylation through O2 activation by a macrocyclic dicopper(I) complex. Journal of the American Chemical Society. 130: 17710-7. PMID 19055343 DOI: 10.1021/Ja801913B |
0.72 |
|
| 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 |
0.805 |
|
| 2008 |
Sala X, Poater A, von Zelewsky A, Parella T, Fontrodona X, Romero I, Solà M, Rodríguez M, Llobet A. New ruthenium(II) complexes with enantiomerically pure bis- and tris(pinene)-fused tridentate ligands. Synthesis, characterization and stereoisomeric analysis. Inorganic Chemistry. 47: 8016-24. PMID 18693683 DOI: 10.1021/Ic800252F |
0.643 |
|
| 2008 |
Güell M, Luis JM, Solà M, Swart M. Importance of the basis set for the spin-state energetics of iron complexes. The Journal of Physical Chemistry. A. 112: 6384-91. PMID 18572904 DOI: 10.1021/Jp803441M |
0.671 |
|
| 2008 |
Filippone S, Barroso MI, Martín-Domenech A, Osuna S, Solà M, Martín N. On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-Prato reaction). Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 5198-206. PMID 18438770 DOI: 10.1002/Chem.200800096 |
0.301 |
|
| 2008 |
Osuna S, Swart M, Campanera JM, Poblet JM, Solà M. Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation. Journal of the American Chemical Society. 130: 6206-14. PMID 18412347 DOI: 10.1021/Ja711167V |
0.581 |
|
| 2008 |
Company A, Roques N, Güell M, Mugnaini V, Gómez L, Imaz I, Datcu A, Solà M, Luis JM, Veciana J, Ribas X, Costas M. Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers. Dalton Transactions (Cambridge, England : 2003). 1679-82. PMID 18354763 DOI: 10.1039/B800027C |
0.558 |
|
| 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 |
0.806 |
|
| 2008 |
Jiménez-Halla JO, Robles J, Solà M. Coordination and haptotropic migration of Cr(CO)3 in polycyclic aromatic hydrocarbons: the effect of the size and the curvature of the substrate. The Journal of Physical Chemistry. A. 112: 1202-13. PMID 18198853 DOI: 10.1021/Jp077553H |
0.347 |
|
| 2008 |
Torrent-Sucarrat M, Salvador P, Solà M, Geerlings P. The hardness kernel as the basis for global and local reactivity indices. Journal of Computational Chemistry. 29: 1064-72. PMID 18044700 DOI: 10.1002/Jcc.20866 |
0.655 |
|
| 2008 |
Jiménez-Halla JOC, Robles J, Solà M. Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons Organometallics. 27: 5230-5240. DOI: 10.1021/Om800505J |
0.367 |
|
| 2008 |
Bento AP, Sola M, Bickelhaupt FM. E2 and S(N)2 Reactions of X- + CH3CH2X (X = F, Cl); an ab Initio and OFT Benchmark Study (vol 4, pg 929, 2008) Journal of Chemical Theory and Computation. 6: 1445-1445. DOI: 10.1021/Ct100103M |
0.465 |
|
| 2008 |
González P, Poater J, Merino G, Heine T, Solà M, Robles J. Chapter 10 Electronic structure and reactivity of aromatic metal clusters Theoretical and Computational Chemistry. 19: 203-218. DOI: 10.1016/S1380-7323(07)80011-2 |
0.604 |
|
| 2008 |
Jiménez-Halla JOC, Robles J, Solà M. Coordination of bis(tricarbonylchromium) complexes to small polycyclic aromatic hydrocarbons: Structure, relative stabilities, and bonding Chemical Physics Letters. 465: 181-189. DOI: 10.1016/J.Cplett.2008.10.001 |
0.39 |
|
| 2008 |
Poater A, Mola J, Saliner AG, Romero I, Rodríguez M, Llobet A, Solà M. Mechanistic theoretical insight of Ru(II) catalysts with a meridional-facial bpea fashion competition Chemical Physics Letters. 458: 200-204. DOI: 10.1016/J.Cplett.2008.04.110 |
0.652 |
|
| 2007 |
Mola J, Romero I, RodrÃguez M, Bozoglian F, Poater A, Solà M, Parella T, Benet-Buchholz J, Fontrodona X, Llobet A. Mechanistic insights into the chemistry of RuII complexes containing Cl and DMSO ligands. Inorganic Chemistry. 46: 10707-16. PMID 18001116 DOI: 10.1021/Ic701421W |
0.661 |
|
| 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 |
0.809 |
|
| 2007 |
Bickelhaupt FM, Solà M, Guerra CF. Table salt and other alkali metal chloride oligomers: structure, stability, and bonding. Inorganic Chemistry. 46: 5411-8. PMID 17539633 DOI: 10.1021/Ic070328U |
0.536 |
|
| 2007 |
Güell M, Martín N, Altable M, Filippone S, Martín-Domenech A, Solà M. Theoretical study of the reaction mechanisms involved in the thermal intramolecular reactions of 1,6-fullerenynes. The Journal of Physical Chemistry. A. 111: 5253-8. PMID 17523605 DOI: 10.1021/Jp0705368 |
0.344 |
|
| 2007 |
Poater J, Bickelhaupt FM, Solà M. Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity. The Journal of Physical Chemistry. A. 111: 5063-70. PMID 17518454 DOI: 10.1021/Jp0714320 |
0.681 |
|
| 2007 |
Company A, Gómez L, Mas-Ballesté R, Korendovych IV, Ribas X, Poater A, Parella T, Fontrodona X, Benet-Buchholz J, Solà M, Que L, Rybak-Akimova EV, Costas M. Fast O2 binding at dicopper complexes containing Schiff-base dinucleating ligands Inorganic Chemistry. 46: 4997-5012. PMID 17500512 DOI: 10.1021/Ic0701108 |
0.639 |
|
| 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 |
0.809 |
|
| 2007 |
Swart M, Solà M, Bickelhaupt FM. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods. Journal of Computational Chemistry. 28: 1551-60. PMID 17342711 DOI: 10.1002/Jcc.20653 |
0.663 |
|
| 2007 |
Bickelhaupt FM, Solà M, Guerra CF. Highly polar bonds and the meaning of covalency and ionicity--structure and bonding of alkali metal hydride oligomers. Faraday Discussions. 135: 451-68; discussion 4. PMID 17328442 DOI: 10.1039/B606093E |
0.535 |
|
| 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 |
0.806 |
|
| 2007 |
Poater J, Visser R, Solà M, Bickelhaupt FM. Polycyclic benzenoids: why kinked is more stable than straight. The Journal of Organic Chemistry. 72: 1134-42. PMID 17288368 DOI: 10.1021/Jo061637P |
0.681 |
|
| 2007 |
Torrent-Sucarrat M, Salvador P, Geerlings P, Solà M. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness. Journal of Computational Chemistry. 28: 574-83. PMID 17186480 DOI: 10.1002/Jcc.20535 |
0.675 |
|
| 2007 |
Bickelhaupt FM, Solà M, Guerra CF. Covalent versus ionic bonding in alkalimetal fluoride oligomers. Journal of Computational Chemistry. 28: 238-50. PMID 17143862 DOI: 10.1002/Jcc.20547 |
0.511 |
|
| 2007 |
Torrent-Sucarrat M, Blancafort L, Duran M, Luis JM, Solà M. Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations Theoretical and Computational Chemistry. 19: 31-45. DOI: 10.1016/S1380-7323(07)80004-5 |
0.778 |
|
| 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 |
0.814 |
|
| 2007 |
Palusiak M, Simon S, Solà M. The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge Chemical Physics. 342: 43-54. DOI: 10.1016/J.Chemphys.2007.09.016 |
0.369 |
|
| 2007 |
Alonso M, Poater J, Solà M. Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane Structural Chemistry. 18: 773-783. DOI: 10.1007/S11224-007-9240-4 |
0.623 |
|
| 2006 |
Bickelhaupt FM, Solà M, Fonseca Guerra C. Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n (M = Li-Rb; n = 1, 4). Journal of Chemical Theory and Computation. 2: 965-80. PMID 26633056 DOI: 10.1021/Ct050333S |
0.726 |
|
| 2006 |
Mola J, Rodríguez M, Romero I, Llobet A, Parella T, Poater A, Duran M, Solà M, Benet-Buchholz J. New Ru complexes containing the N-tridentate bpea and phosphine ligands: consequences of meridional vs facial geometry. Inorganic Chemistry. 45: 10520-9. PMID 17173407 DOI: 10.1021/Ic061126L |
0.762 |
|
| 2006 |
Company A, Güell M, Popa D, Benet-Buchholz J, Parella T, Fontrodona X, Llobet A, Solà M, Ribas X, Luis JM, Costas M. Redox-controlled molecular flipper based on a chiral Cu complex. Inorganic Chemistry. 45: 9643-5. PMID 17112258 DOI: 10.1021/Ic0618549 |
0.565 |
|
| 2006 |
Huertas O, Poater J, Fuentes-Cabrera M, Orozco M, Solà M, Luque FJ. Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. The Journal of Physical Chemistry. A. 110: 12249-58. PMID 17078622 DOI: 10.1021/Jp063790T |
0.583 |
|
| 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 |
0.819 |
|
| 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 |
0.804 |
|
| 2006 |
Torrent-Sucarrat M, Solà M, Toro-Labbé A. Gas-phase structures, rotational barriers, and conformational properties of hydroxyl and mercapto derivatives of cyclohexa-2,5-dienone and cyclohexa-2,5-dienthione. The Journal of Physical Chemistry. A. 110: 8901-11. PMID 16836454 DOI: 10.1021/Jp060664G |
0.648 |
|
| 2006 |
Company A, Lamata D, Poater A, Solà M, Rybak-Akimova EV, Que L, Fontrodona X, Parella T, Llobet A, Costas M. O2 chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergistic effects on O2 binding. Inorganic Chemistry. 45: 5239-41. PMID 16813375 DOI: 10.1021/Ic0602446 |
0.634 |
|
| 2006 |
Palusiak M, Simon S, Solà M. Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl aldehydes. The Journal of Organic Chemistry. 71: 5241-8. PMID 16808511 DOI: 10.1021/Jo060591X |
0.392 |
|
| 2006 |
Costas M, Ribas X, Poater A, López Valbuena JM, Xifra R, Company A, Duran M, Solà M, Llobet A, Corbella M, Usón MA, Mahía J, Solans X, Shan X, Benet-Buchholz J. Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen. Inorganic Chemistry. 45: 3569-81. PMID 16634587 DOI: 10.1021/Ic051800J |
0.739 |
|
| 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 |
0.808 |
|
| 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 |
0.808 |
|
| 2006 |
Poater A, Duran M, Jaque P, Toro-Labbé A, Solà M. Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9). The Journal of Physical Chemistry. B. 110: 6526-36. PMID 16570950 DOI: 10.1021/Jp054690A |
0.737 |
|
| 2006 |
Ribas X, Xifra R, Parella T, Poater A, Solà M, Llobet A. Regiospecific C-H bond activation: reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands. Angewandte Chemie (International Ed. in English). 45: 2941-4. PMID 16568483 DOI: 10.1002/Anie.200504222 |
0.646 |
|
| 2006 |
Poater J, Solà M, Bickelhaupt FM. A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2902-5. PMID 16528769 DOI: 10.1002/Chem.200600057 |
0.676 |
|
| 2006 |
Poater J, Solà M, Bickelhaupt FM. Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2889-95. PMID 16528767 DOI: 10.1002/Chem.200500850 |
0.684 |
|
| 2006 |
Poater A, Moradell S, Pinilla E, Poater J, Solà M, Martínez MA, Llobet A. A trinuclear Pt(II) compound with short Pt-Pt-Pt contacts. An analysis of the influence of pi-pi stacking interactions on the strength and length of the Pt-Pt bond. Dalton Transactions (Cambridge, England : 2003). 1188-96. PMID 16482356 DOI: 10.1039/B511625M |
0.732 |
|
| 2006 |
Poater J, Bofill JM, Alemany P, Solà M. Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species. The Journal of Organic Chemistry. 71: 1700-2. PMID 16468827 DOI: 10.1021/Jo052095Z |
0.625 |
|
| 2006 |
Sala X, Plantalech E, Romero I, Rodríguez M, Llobet A, Poater A, Duran M, Solà M, Jansat S, Gómez M, Parella T, Stoeckli-Evans H, Benet-Buchholz J. Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2798-807. PMID 16416493 DOI: 10.1002/Chem.200500796 |
0.749 |
|
| 2006 |
Bickelhaupt FM, Solà M, Fonseca Guerra C. Structure and bonding of methyl alkali metal molecules. Journal of Molecular Modeling. 12: 563-8. PMID 16411079 DOI: 10.1007/S00894-005-0056-0 |
0.708 |
|
| 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 |
0.798 |
|
| 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 |
0.785 |
|
| 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 |
0.804 |
|
| 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 |
0.727 |
|
| 2006 |
Osuna S, Poater J, Bofill JM, Alemany P, Solà M. Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes? Chemical Physics Letters. 428: 191-195. DOI: 10.1016/J.Cplett.2006.06.109 |
0.589 |
|
| 2005 |
Poater J, Bofill JM, Alemany P, Solà M. Local aromaticity of the lowest-lying singlet States of [N]acenes (N = 6-9). The Journal of Physical Chemistry. A. 109: 10629-32. PMID 16863110 DOI: 10.1021/Jp055188T |
0.607 |
|
| 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 |
0.787 |
|
| 2005 |
Torrent-Sucarrat M, Duran M, Luis JM, Solà M. Generalizing the breakdown of the maximum hardness and minimum polarizabilities principles for nontotally symmetric vibrations to non-pi-conjugated organic molecules. The Journal of Physical Chemistry. A. 109: 615-21. PMID 16833387 DOI: 10.1021/Jp0470804 |
0.792 |
|
| 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 |
0.81 |
|
| 2005 |
Güell M, Poater J, Luis JM, Mó O, Yáñez M, Solà M. Aromaticity analysis of lithium cation/pi complexes of aromatic systems. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 2552-61. PMID 16294351 DOI: 10.1002/Cphc.200500216 |
0.729 |
|
| 2005 |
Poater J, Duran M, Solà M, Silvi B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chemical Reviews. 105: 3911-47. PMID 16218571 DOI: 10.1021/Cr030085X |
0.723 |
|
| 2005 |
Illescas BM, Martín N, Poater J, Solà M, Aguado GP, Ortuño RM. Diastereoselective synthesis of fulleropyrrolidines from suitably functionalized chiral cyclobutanes. The Journal of Organic Chemistry. 70: 6929-32. PMID 16095318 DOI: 10.1021/Jo0509197 |
0.545 |
|
| 2005 |
Bento AP, Solà M, Bickelhaupt FM. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). Journal of Computational Chemistry. 26: 1497-504. PMID 16092145 DOI: 10.1002/Jcc.20261 |
0.488 |
|
| 2005 |
Torrent-Sucarrat M, Luis JM, Solà M. The breakdown of the minimum polarizability principle in vibrational motions as an indicator of the most aromatic center. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6024-31. PMID 16047393 DOI: 10.1002/Chem.200500223 |
0.753 |
|
| 2005 |
Xifra R, Ribas X, Llobet A, Poater A, Duran M, Solà M, Stack TD, Benet-Buchholz J, Donnadieu B, Mahía J, Parella T. Fine-tuning the electronic properties of highly stable organometallic Cu(III) complexes containing monoanionic macrocyclic ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 5146-56. PMID 15991206 DOI: 10.1002/Chem.200500088 |
0.754 |
|
| 2005 |
Luis JM, Torrent-Sucarrat M, Solà M, Bishop DM, Kirtman B. Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene. The Journal of Chemical Physics. 122: 184104. PMID 15918691 DOI: 10.1063/1.1896362 |
0.718 |
|
| 2005 |
De Jong GT, Geerke DP, Diefenbach A, Solà M, Bickelhaupt FM. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study. Journal of Computational Chemistry. 26: 1006-20. PMID 15880815 DOI: 10.1002/Jcc.20233 |
0.587 |
|
| 2005 |
Alvarez A, Ochoa E, Verdecia Y, Suárez M, Solá M, Martín N. Theoretical study of the highly diastereoselective 1,3-dipolar cycloaddition of 1,4-dihydropyridine-containing azomethine ylides to [60]fullerene (Prato's reaction). The Journal of Organic Chemistry. 70: 3256-62. PMID 15822989 DOI: 10.1021/Jo0479009 |
0.363 |
|
| 2005 |
Portella G, Poater J, Bofill JM, Alemany P, Solà M. Local aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n = 1-9). The Journal of Organic Chemistry. 70: 2509-21. PMID 15787537 DOI: 10.1021/Jo0480388 |
0.571 |
|
| 2005 |
Martín N, Altable M, Filippone S, Martín-Domenech A, Poater A, Solà M. Regioselective intramolecular Pauson-Khand reactions of C60: an electrochemical study and theoretical underpinning. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2716-29. PMID 15729679 DOI: 10.1002/Chem.200401200 |
0.713 |
|
| 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 |
0.814 |
|
| 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 |
0.803 |
|
| 2005 |
Torrent-Sucarrat M, Luis JM, Duran M, Solà M. An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases Journal of Molecular Structure: Theochem. 727: 139-148. DOI: 10.1016/J.Theochem.2005.02.018 |
0.774 |
|
| 2005 |
Frenking G, Solà M, Vyboishchikov SF. Chemical bonding in transition metal carbene complexes Journal of Organometallic Chemistry. 690: 6178-6204. DOI: 10.1016/J.Jorganchem.2005.08.054 |
0.387 |
|
| 2005 |
Torrent-Sucarrat M, Duran M, Luis JM, Solà M. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Journal of Chemical Sciences. 117: 549-554. DOI: 10.1007/Bf02708361 |
0.791 |
|
| 2005 |
Kalaiselvan A, Venuvanalingam P, Poater J, Solà M. Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride International Journal of Quantum Chemistry. 102: 139-146. DOI: 10.1002/Qua.20364 |
0.606 |
|
| 2005 |
Portella G, Poater J, Solà M. Assessment of Clar's aromatic π-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity Journal of Physical Organic Chemistry. 18: 785-791. DOI: 10.1002/Poc.938 |
0.617 |
|
| 2004 |
de Jong GT, Solà M, Visscher L, Bickelhaupt FM. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization. The Journal of Chemical Physics. 121: 9982-92. PMID 15549873 DOI: 10.1063/1.1792151 |
0.564 |
|
| 2004 |
Poater J, Solà M, Viglione RG, Zanasi R. Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity. The Journal of Organic Chemistry. 69: 7537-42. PMID 15497979 DOI: 10.1021/Jo048988T |
0.612 |
|
| 2004 |
Krygowski TM, Ejsmont K, Stepień BT, Cyrański MK, Poater J, Solà M. Relation between the substituent effect and aromaticity. The Journal of Organic Chemistry. 69: 6634-40. PMID 15387585 DOI: 10.1021/Jo0492113 |
0.65 |
|
| 2004 |
Torrent-Sucarrat M, Luis JM, Duran M, Sola M. The hardness profile as a tool to detect spurious stationary points in the potential energy surface. The Journal of Chemical Physics. 120: 10914-24. PMID 15268121 DOI: 10.1063/1.1742793 |
0.793 |
|
| 2004 |
Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules. The Journal of Chemical Physics. 120: 6346-55. PMID 15267523 DOI: 10.1063/1.1667465 |
0.79 |
|
| 2004 |
Amat MC, Van Lier G, Solà M, Duran M, Geerlings P. Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives. The Journal of Organic Chemistry. 69: 2374-80. PMID 15049633 DOI: 10.1021/Jo035652V |
0.626 |
|
| 2004 |
Fradera X, Solà M. Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory. Journal of Computational Chemistry. 25: 439-46. PMID 14696078 DOI: 10.1002/Jcc.10396 |
0.381 |
|
| 2004 |
Poater J, García-Cruz I, Illas F, Solà M. Discrepancy between common local aromaticity measures in a series of carbazole derivatives Phys. Chem. Chem. Phys.. 6: 314-318. DOI: 10.1039/B309965B |
0.618 |
|
| 2004 |
Poater J, Solà M, Rimola A, Rodríguez-Santiago L, Sodupe M. Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods The Journal of Physical Chemistry A. 108: 6072-6078. DOI: 10.1021/Jp0487657 |
0.574 |
|
| 2004 |
Poater J, Duran M, Solà M. Analysis of electronic delocalization in buckminsterfullerene (C60) International Journal of Quantum Chemistry. 98: 361-366. DOI: 10.1002/Qua.20071 |
0.731 |
|
| 2003 |
Costas M, Xifra R, Llobet A, Solà M, Robles J, Parella T, Stoeckli-Evans H, Neuburger M. Dinuclear copper(I) complexes with hexaaza macrocyclic dinucleating ligands: structure and dynamic properties. Inorganic Chemistry. 42: 4456-68. PMID 12844320 DOI: 10.1021/Ic0261833 |
0.306 |
|
| 2003 |
Poater J, Fradera X, Duran M, Solà M. An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 1113-22. PMID 12596147 DOI: 10.1002/Chem.200390128 |
0.709 |
|
| 2003 |
Poater J, Fradera X, Duran M, Solà M. The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 400-6. PMID 12532288 DOI: 10.1002/Chem.200390041 |
0.742 |
|
| 2003 |
Torrent-Sucarrat M, Luis JM, Duran M, Toro-Labbé A, Solà M. Relations among several nuclear and electronic density functional reactivity indexes The Journal of Chemical Physics. 119: 9393-9400. DOI: 10.1063/1.1615763 |
0.803 |
|
| 2003 |
Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules The Journal of Chemical Physics. 118: 711-718. DOI: 10.1063/1.1521725 |
0.806 |
|
| 2003 |
Blancafort L, Torrent-Sucarrat M, Luis JM, Duran aM, Solà M. Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect Journal of Physical Chemistry A. 107: 7337-7339. DOI: 10.1021/Jp034557N |
0.74 |
|
| 2003 |
Poater J, Fradera X, Solà M, Duran M, Simon S. On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory Chemical Physics Letters. 369: 248-255. DOI: 10.1016/S0009-2614(02)01928-0 |
0.728 |
|
| 2003 |
Poater J, Cases M, Fradera X, Duran M, Solà M. Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH ) Chemical Physics. 294: 129-139. DOI: 10.1016/J.Chemphys.2003.07.001 |
0.717 |
|
| 2003 |
Duran J, Polo A, Real J, Benet-Buchholz J, Poater A, Solà M. Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes European Journal of Inorganic Chemistry. 2003: 4147-4151. DOI: 10.1002/Ejic.200300508 |
0.663 |
|
| 2002 |
Fradera X, Solà M. Electron localization and delocalization in open-shell molecules. Journal of Computational Chemistry. 23: 1347-56. PMID 12214317 DOI: 10.1002/Jcc.10141 |
0.412 |
|
| 2002 |
Torrent-Sucarrat M, Luis JM, Duran M, Solà M. Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? The Journal of Chemical Physics. 117: 10561-10570. DOI: 10.1063/1.1517990 |
0.787 |
|
| 2002 |
Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties The Journal of Chemical Physics. 116: 5363-5373. DOI: 10.1063/1.1453953 |
0.789 |
|
| 2002 |
Poater J, Solà M, Duran M, Robles J. Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions Physical Chemistry Chemical Physics. 4: 722-731. DOI: 10.1039/B108910M |
0.681 |
|
| 2002 |
Cases M, Frenking G, Duran aM, Solà M. Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3, CHCH2, Ph, C⋮CH) Organometallics. 21: 4182-4191. DOI: 10.1021/Om0203330 |
0.325 |
|
| 2002 |
Poater J, Solà M, Duran M, Fradera X. New Insights in Chemical Reactivity by Means of Electron Pairing Analysis The Journal of Physical Chemistry A. 106: 4794-4794. DOI: 10.1021/Jp0204511 |
0.739 |
|
| 2002 |
Torrent-Sucarrat M, Duran M, Solà M. Global Hardness Evaluation Using Simplified Models for the Hardness Kernel The Journal of Physical Chemistry A. 106: 4632-4638. DOI: 10.1021/Jp013249R |
0.713 |
|
| 2002 |
Fradera X, Poater J, Simon S, Duran M, Solà M. Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 108: 214-224. DOI: 10.1007/S00214-002-0375-5 |
0.732 |
|
| 2002 |
Poater J, Solà M, Duran M, Fradera X. The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 107: 362-371. DOI: 10.1007/S00214-002-0356-8 |
0.735 |
|
| 2001 |
Cavallo L, Solà M. A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions. Journal of the American Chemical Society. 123: 12294-12302. PMID 11734030 DOI: 10.1021/Ja016468Z |
0.375 |
|
| 2001 |
Torrent-Sucarrat M, Luis JM, Duran M, Solà M. On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations. Journal of the American Chemical Society. 123: 7951-2. PMID 11493087 DOI: 10.1021/Ja015737I |
0.713 |
|
| 2001 |
Cases M, Duran M, Mestres J, Martín N, Solà M. Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N2 extrusion to form monoimino-[60]fullerenes. Journal of Organic Chemistry. 66: 433-442. PMID 11429811 DOI: 10.1021/Jo0010431 |
0.631 |
|
| 2001 |
Poater J, Solà M, Duran M, Fradera X. Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction The Journal of Physical Chemistry A. 105: 6249-6257. DOI: 10.1021/Jp0108364 |
0.642 |
|
| 2001 |
Poater J, Duran M, Solà M. Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques Journal of Computational Chemistry. 22: 1666-1678. DOI: 10.1002/Jcc.1122 |
0.7 |
|
| 1999 |
Torrent M, Deng L, Duran M, Solà M, Ziegler T. Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study Canadian Journal of Chemistry. 77: 1476-1491. DOI: 10.1139/V99-148 |
0.7 |
|
| 1999 |
Solà M, Toro-Labbé A. The hammond postulate and the principle of maximum hardness in some intramolecular rearrangement reactions Journal of Physical Chemistry A. 103: 8847-8852. DOI: 10.1021/Jp990576E |
0.334 |
|
| 1999 |
Forés M, Duran aM, Solà M, Orozco M, Luque FJ. Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2'-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra Journal of Physical Chemistry A. 103: 4525-4532. DOI: 10.1021/Jp984773+ |
0.309 |
|
| 1999 |
Torrent M, Duran M, Solà M. Weighing Different Mechanistic Proposals for the Dötz Reaction: A Density Functional Study Journal of the American Chemical Society. 121: 1309-1316. DOI: 10.1021/Ja981162M |
0.581 |
|
| 1998 |
Mestres J, Solà M. Diels-Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C(60). The Journal of Organic Chemistry. 63: 7556-7558. PMID 11672417 DOI: 10.1021/Jo981148S |
0.624 |
|
| 1998 |
Cao Z, Duran M, Solà M. Low-lying electronic states and molecular structure of Fe2O2 Journal of the Chemical Society, Faraday Transactions. 94: 2877-2881. DOI: 10.1039/A803725F |
0.63 |
|
| 1998 |
Torrent M, Duran M, Solà M. Density Functional Study on the Preactivation Scenario of the Dötz Reaction: Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step Organometallics. 17: 1492-1501. DOI: 10.1021/Om9704298 |
0.572 |
|
| 1998 |
Mestres J, Forés M, Solà M. Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process Journal of Molecular Structure-Theochem. 455: 123-129. DOI: 10.1016/S0166-1280(98)00122-5 |
0.322 |
|
| 1998 |
Solà M, Mestres J, Oliva JM, Duran M, Carbó R. The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions International Journal of Quantum Chemistry. 58: 361-372. DOI: 10.1002/(Sici)1097-461X(1996)58:4<361::Aid-Qua5>3.0.Co;2-W |
0.572 |
|
| 1997 |
Aarnts MP, Stufkens DJ, Solà M, Baerends EJ. The coordinative behaviour of the -CNCN ligand. An experimental and density functional study of spectroscopic properties and bonding in the Cr(CO)5CNCN complex. Organometallics. 16: 2254-2262. DOI: 10.1021/Om960921B |
0.652 |
|
| 1997 |
Torrent M, Deng L, Duran M, Sola M, Ziegler T. Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins Organometallics. 16: 13-19. DOI: 10.1021/Om960783Q |
0.725 |
|
| 1997 |
Martin-Zarza P, Gili P, Ruiz-Perez C, Rodriguez-Romero FV, Lotter G, Arrieta JM, Torrent M, Mestres J, Solà M, Duran M. Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate Inorganica Chimica Acta. 258: 53-63. DOI: 10.1016/S0020-1693(96)05512-0 |
0.623 |
|
| 1997 |
Cao Z, Duran M, Solà M. Low-lying electronic states and molecular structure of FeO2 and FeO2− Chemical Physics Letters. 274: 411-421. DOI: 10.1016/S0009-2614(97)00686-6 |
0.599 |
|
| 1996 |
Torrent M, Gili P, Duran M, Solà M. Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool? The Journal of Chemical Physics. 104: 9499-9510. DOI: 10.1063/1.471693 |
0.61 |
|
| 1996 |
Solà M, Mestres J, Carbó R, Duran M. A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods The Journal of Chemical Physics. 104: 636-647. DOI: 10.1063/1.470859 |
0.603 |
|
| 1996 |
Mestres J, Duran M, Solà M. Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70as Compared to C60 The Journal of Physical Chemistry. 100: 7449-7454. DOI: 10.1021/Jp960312H |
0.579 |
|
| 1996 |
Solà M, Duran aM, Mestres J. Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60 Journal of the American Chemical Society. 118: 8920-8924. DOI: 10.1021/Ja9614631 |
0.357 |
|
| 1996 |
Fradera X, Amat L, Torrent M, Mestres J, Constans P, Besalú E, Martí J, Simon S, Lobato M, Oliva J, Luis J, Andrés J, Solà M, Carbó R, Duran M. Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations Journal of Molecular Structure: Theochem. 371: 171-183. DOI: 10.1016/S0166-1280(96)04637-4 |
0.728 |
|
| 1996 |
Torrent M, Duran M, Solà M. An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions Journal of Molecular Structure: Theochem. 362: 163-173. DOI: 10.1016/0166-1280(95)04406-X |
0.601 |
|
| 1995 |
Solà M, Ventura M, Segura C, Duran M. AM1 study of a substituent transfer by means of a Diels–Alder and retro-Diels–Alder tandem reaction Journal of the Chemical Society-Perkin Transactions 1. 605-608. DOI: 10.1039/P29950000605 |
0.591 |
|
| 1995 |
Sola M, Mestres J, Duran M. Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes The Journal of Physical Chemistry. 99: 10752-10758. DOI: 10.1021/J100027A013 |
0.625 |
|
| 1995 |
Solà M, Andrés JL, Duran M, Lledós A, Bertrán J. Ab initio study of the HCO 3 − /H 2 O exchange in the (NH 3 ) 3 Zn II (HCO 3 − ) complex Theoretical Chemistry Accounts. 91: 333-351. DOI: 10.1007/Bf01133079 |
0.658 |
|
| 1995 |
Bickelhaupt FM, Solà M, von Ragué Schleyer P. Theoretical investigation of the relative stabilities ofXSSXandX2SS isomers (X= F, Cl, H, and CH3) Journal of Computational Chemistry. 16: 465-477. DOI: 10.1002/Jcc.540160410 |
0.452 |
|
| 1994 |
Sola M, Mestres J, Carbo R, Duran M. Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions Journal of the American Chemical Society. 116: 5909-5915. DOI: 10.1021/Ja00092A047 |
0.574 |
|
| 1994 |
Sola M, Mestres J, Duran M, Carbo R. Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd) Journal of Chemical Information and Modeling. 34: 1047-1053. DOI: 10.1021/Ci00021A003 |
0.542 |
|
| 1994 |
Solá M, Mestres J, Martí J, Duran M. An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction Chemical Physics Letters. 231: 325-330. DOI: 10.1016/0009-2614(94)01249-0 |
0.619 |
|
| 1994 |
Mestres J, Solà M, Duran M, Carbó R. On the calculation ofab initioquantum molecular similarities for large systems: Fitting the electron density Journal of Computational Chemistry. 15: 1113-1120. DOI: 10.1002/Jcc.540151007 |
0.589 |
|
| 1992 |
Sola M, Lledos A, Duran M, Bertran J. Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanisms Journal of the American Chemical Society. 114: 869-877. DOI: 10.1021/Ja00029A010 |
0.667 |
|
| 1992 |
Solà M, Carbonell E, Lledós A, Duran M, Bertran J. Ab initio study of the effect of external perturbations in the dissociation of CH3Cl Journal of Molecular Structure: Theochem. 255: 283-296. DOI: 10.1016/0166-1280(92)85016-E |
0.681 |
|
| 1992 |
Sola M, Balcells M, Duran M, Lledos A, Bertran J. Valence-bond calculations on ZNO and HGO using integrals computed through the semiempiricalAM1 method International Journal of Quantum Chemistry. 44: 887-895. DOI: 10.1002/Qua.560440516 |
0.697 |
|
| 1991 |
Sola M, Lledos A, Duran M, Bertran J, Abboud JLM. Analysis of solvent effects on the Menshutkin reaction Journal of the American Chemical Society. 113: 2873-2879. DOI: 10.1021/Ja00008A013 |
0.662 |
|
| 1991 |
Sola M, Lledos A, Duran M, Bertran J. Anion binding and pentacoordination in zinc(II) complexes Inorganic Chemistry. 30: 2523-2527. DOI: 10.1021/Ic00011A013 |
0.627 |
|
| 1991 |
Solà M, Lledòs A, Duran M, Bertràn J. Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules International Journal of Quantum Chemistry. 40: 511-525. DOI: 10.1002/Qua.560400407 |
0.686 |
|
| 1990 |
Solà M, Lledós A, Duran M, Bertrán J, Ventura ON. Ab initiostudy of substituent effect on the addition of hydrogen fluoride to fluoroethylenes Journal of Computational Chemistry. 11: 170-180. DOI: 10.1002/Jcc.540110203 |
0.699 |
|
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