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Poater, J.; Vermeeren, P.; Hamlin, T. A.; Bicheklhaupt, F. M.; Solà, M. "On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds." Nature Communications 14 (2023): -.

Besalú-Sala, P.; Voityuk, A. A.; Luis, J. M.; Solà, M. "Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation." Journal of Chemical Physics 158 (2023): -.

Radenković, S., Solà, M.; "Aromaticity of osmaacenes in their lowest-lying singlet and triplet states." Inorganic Chemistry 62 (2023): 9578-9588.

Joly, N.; Gimferrer, M.; Escayola, S.; Cendra, M.; Coufourier, S.; Lohier, J.-F.; Gaignard Gaillard, Q.; Gaillard, S.; Solà, M.; Renaud, J.-L.; Poater, A. "Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Precise Experiments." Organometallics 42 (2023): 1784-1792.

Merino, G.; Solà, M.; Fernández, I.; Foroutan-Nejaf, C.; Lazzeretti, P.; Frenking, G.; Anderson, H. L.; Sundholm, D.; Cossío, F: P.; Petrukhina, M. A.; Wu J.; Wu, J. I.; Restrepo, A. "Aromaticity: Quo Vadis." Chemical Science 14 (2023): 5569-5576.

G, George; O.A, Stasyuk; A.A, Voityuk; A.J, Stasyuk; M, Solà "Excited state processes in supramolecular complexes of cyclic dibenzopyrrolopyrroles isomers with C₆₀ fullerene." Chemistry-A European Journal 2023 (2023): e202300503-.

Posada-Pérez, S.; Vidal-López, A.; Solà, M.; Poater, A. "2D Carbon Nitride as Support of Single Cu, Ag, and Au Atoms for Carbon Dioxide Reduction Reaction." Physical Chemistry Chemical Physics 25 (2023): 8574-8582.

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." Journal of Organic Chemistry 88 (2023): 4619-4626.

Trujillo-González, D. E.; González García, G.; Hamlin, T. A.; Bickelhaupt, F. M.; Braunschweig, H.; Jiménez-Halla, J. O. C.; Solà, M. "The Search for Enhanced &s.-Donor Ligands to Stabilize Boron-Boron Multiple Bonds." European Journal of Inorganic Chemistry 26 (2023): e202200767-.

Díaz-Cervantes, E.; Robles, J.; Solà, M.; Swart, M. "The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models." Physical Chemistry Chemical Physics 25 (2023): 8043-8049.

Gibu, G.; Posada-Pérez, S.; Poater, A.; Solà, M. "Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries." Applied Surface Science 612 (2023): -.

Luque-Urrutia, J.; Ortiz-García, T.; Solà, M.; Poater, A. "Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling." Inorganics 11 (2023): 88-.

Jordi Vila; Miquel Solà; Thierry Achard; Stéphane Bellemin-Laponnaz; Anna Pla-Quintana; Anna Roglans "Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes." ACS Catalysis 13 (2023): 3201-3210.

Sun, F.; Tan, S.; Cao, H.-J.; Lu, C.-S.; Tu, D.; Poater, J.; Solà, M.; Yan, H. "Facile Construction of a New Hybrid Conjugate via Boron Cage Extension." Journal of the American Chemical Society 145 (2023): 3577-3587.

Sabater, E.; Solà, M.; Salvador, P.; Andrada, D. "Cage-size effects on the encapsulation of P2 by fullerenes." Journal of Computational Chemistry 44 (2023): 268-277.

Posada-Pérez, S.; Solà, M.; Poater, A. "Carbon Dioxide Conversion on Supported Metal Nanoparticles: a Brief Review." Catalysts 13 (2023): 305-.

Juliane Heitkämper; Sergio Posada; Sílvia Escayola; Miquel Solà; Johannes Kästner; Albert Poater "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-A European Journal (2023): -.

George, G.; Stasyuk, O. A.; Voityuk, A. A.; Stasyuk, A. J.; Solà, M. "Aromaticity directs the excited-state properties of the host-guest complexes of nanohoops." Nanoscale 15 (2023): 1221-1229.

Stasyuk, A. J.;Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "γ-graphyne: a promising electron acceptor for organic photovoltaics." Materials & Design 225 (2023): -.

Yan, Y.-C.; Lu, Q.-L-; Zhu, X.-T.; Posada-Pérez, S.; Solà, M.; Poater, A.; Roisnel, T.; Gramage-Doria, R. "Precise Control of the Site-Selective in Ruthenium-Catalyzed C-H Bond Amidations by Cyclic Amides as Powerful Directing Groups." Organic Chemistry Frontiers 10 (2023): 42-53.

Ottosson, H.; Durbeej, B.; Solà, M. "Editorial: Excited State Aromaticity and Antiaromaticity Special Issue." Journal of Physical Organic Chemistry 36 (2023): e4468-.

Escayola S.; Proos Vedin, N.; Poater, A.; Ottosson, H.; Solà, M. "In the quest of Hückel-Hückel and Hückel-Baird double aromatic tropylium (tri)cation and anion derivatives." Journal of Physical Organic Chemistry 36 (2023): e4447-.

García-Rodeja, Y.; Feixas, F.; Matito, E.; Solà, M. "Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes." Physical Chemistry Chemical Physics 24 (2022): 29333-29337.

Shaikh, A. R.; Posada-Pérez, S.; Brotons-Rufes, A.; Pajski, J. J.; Kumar, J.; Hussain, V.; Mateen, A.; Poater, A.; Solà, M.; Chawla, M.; Cavallo, L. "Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamic simulations study." Journal of Molecular Liquids 367 (2022): 120558-.

Asadi, Z.; Sadjadi, S.; Nekoomanesh-Haghighi, M.; Posada-Pérez, S.; Poater, A.; Solà, M.; Bahri-Laleh, N. "Lubricant hydrogenation over a functionalized clay-based Pd catalyst: A combined computational and experimental study." Applied Organometallic Chemistry 36 (2022): e6850-.

Solà, M.; Bickelhaupt, F. M. "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 (2022): 3497-3501.

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 51 (2022): 12585-12595.

Stasyuk, A. J.;Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "The hunter falls prey: photoinduced oxidation of C60 in inclusion complex with perfluorocycloparaphenylene." ChemPhysChem 23 (2022): e202200226-.

Poater, J.; Viñas, C.; Solà, M.; Teixidor, F. "3D and 2D aromaticies like oil and water in the case of benzocarborane derivatives." Nature Communications 13 (2022): -.

Đorđević, S.; Solà, M.; Radenković, S. "Aromaticity of singlet and triplet boron disk-like clusters: a test for electron counting aromaticity rules." Inorganic Chemistry 61 (2022): 10116-10125.

Solà, M. "Aromaticity Rules." Nature Chemistry 14 (2022): 585-590.

Vidal-López, A.; Posada-Pérez, S.; Solà, M.; Poater, A. "Au Single Metal Atom for Carbon Dioxide Reduction Reaction." Chemistry 5 (2022): 1395-1406.

Vidal-López, A.; Posada-Pérez, S.; Solà, M.; Poater, A.; D' Elia, V. "The Importance of the Bite Angle of Metal(III) Salen Catalysts in the Sequestration of CO₂ with Epoxides in Mild Conditions." Green Chemical Enginnering 3 (2022): 180-187.

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 Edition 61 (2022): e202200672-.

Gimferrer, M.; Joly, N.; Escayola, S.; Viñas, E.; Gaillard, S.; Solà, M.; Renaud, J.-L.; Salvador, P.; Poater, A. "Knölker Iron Catalysts for Hydrogenation Revisited: Non Spectator Solvent and Fine-Tuning." Organometallics 41 (2022): 1204-1215.

El Bakouri, O.; Szczepanik, D. W.; Jorner, K.; Ayub, R.; Bultinck, P.; Solà, M.; Ottosson, H. "Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D?." Journal of the American Chemical Society 144 (2022): 8560-8575.

Pareras, G.; Simon, S.; POater, A.; Solà, M. "Successive Diels-Alder cycloadditions of cyclopentadiene to [10]CPP⊃C₆₀." Journal of Organic Chemistry 87 (2022): 5149-5157.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Nitrogen-doped molecular bowls as electron donors in photoinduced electron transfer reactions." Nanoscale Advances 4 (2022): 2180-2188.

Natongchai, W.; Posada-Pérez, S.; Phungpanya, C.; Luque-Urrutia, J. A.; Solà, M.; D' Elia, V.; Poater, A. "Enhancing the catalytic performance of group I, II metal halides in the cycloaddition of CO₂ to epoxides under atmospheric conditions by cooperation with homogeneous and heterogeneous highly nucleophilic aminopyridines: experimental and theoretical study." Journal of Organic Chemistry 87 (2022): 2873-2886.

Vila, J.; Solà, M.; Pla-Quintana, A.; Roglans, A. "Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels-Alder Cascade of 1,5-Bisallenes." Journal of Organic Chemistry 87 (2022): 5279-5286.

Zank, S.; Fernández-García, J. M.; Stasyuk, A. J.; Voityuk, A. A.; Krug, M.; Solà, M.; Guldi, D. M.; Martín, N. "Initiating Electron Transfer in Doubly-curved Nanographene Upon Supramolecular Complexation of C₆₀.." Angewandte Chemie International Edition 61 (2022): e202112834-.

Pruszkowska, K.;Stasyuk, O. A.; Zep, A.; Krówczyński, A.; Sicinski, R. R.; Solà, M.; Cyrański, M. K. "Geometric Effect in Tetradentate ONNO Nickel(II) Complexes for Coordination‐Induced Spin‐State Switching.." ChemPhysChem 23 (2022): e202100741-.

Poater, J.; Andrada, D.; Solà, M.; Foroutan-Nejad, C. "Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding." Physical Chemistry Chemical Physics 24 (2022): 2344-2348.

Jordi Vila; Roger Vinardell; Miquel Solà; Anna Pla-Quintana; Anna Roglans "A Rh(I)-Catalyzed Cyclization Cascade of 1,5-Bisallenes and Alkynes for the Formation of cis-3,4-Arylvinyl Pyrrolidines and Cyclopentanes." Advanced Synthesis and Catalysis 364 (2022): 206-217.

George, G.; Stasyuk, A. J.; Solà, M. "Reactivity of the superhalogen/superalkali ion encapsulated C₆₀ fullerenes." Dalton Transactions 51 (2022): 203-210.

Martínez, J. P.; Solà, M.; Poater, A. "Predictive catalysis in olefin metathesis with Ru-based catalysts with annulated C60 fullerenes in the N-heterocyclic carbenes." Chemistry-A European Journal 27 (2021): 18074-18083.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Photoinduced electron transfer in non-covalent complexes of C₆₀ and phosphangulene oxide derivatives." Dalton Transactions 44 (2021): 16214-16222.

Tu, D.; Li, J.; Sun, F.; Yan, H.; Poater, J.; Solà, M. "Cage^-···Cage^- Interaction: A Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials." JACS Au 1 (2021): 2047-2057.

Pau Besalú-Sala; Miquel Solà; Josep M. Luis; Miquel Torrent-Sucarrat "Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields." ACS Catalysis 11 (2021): 14467-14479.

Liosi, K.; Stasyuk, A. J.; Masero, F.; Voityuk, A. A.; Nauser, T.; Mougel, V.; Solà, M.; Yamakoshi, Y. "Unexpected Disparity in Photoinduced Reactions of C₆₀ and C₇₀ in Water with Generation of O₂^·- or ¹O₂." JACS Au 1 (2021): 1601-1611.

Escayola, S.;Poater, J.; Ramos, M.; Luque-Urrutia, J. A.; Duran, J.; Simon, S.; Solà, M.; Cavallo, L.; Nolan, S. P.; Poater, A. "Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes." Applied Organometallic Chemistry 35 (2021): e6362-.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Photoinduced electron transfer in mechanically interlocked suit[3]ane systems." Journal of materials chemistry. C 9 (2021): 9436-9445.

Albert Artigas; Cristina Castanyer; Nil Roig; Agustí Lledó; Miquel Solà; Anna Pla-Quintana; Anna Roglans "Synthesis of Fused Dihydroazepine Derivatives of Fullerenes by a Rh-Catalyzed Cascade Process." Advanced Synthesis and Catalysis 363 (2021): 3835-3844.

Pino-Ríos, R.; Báez-Grez, R.; Solà, M. "Acenes and phenacenes in their lowest-lying triplet states. Does kinked remain more stable than straight?." Physical Chemistry Chemical Physics 23 (2021): 13574-13582.

Stasyuk, A. J.;Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "How do defects in carbon nanostructures regulate the photoinduced electron transfer processes? The case of phenine nanotubes." ChemPhysChem 22 (2021): 1178-1186.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "[10]CPP-Based Inclusion Complexes of Charged Fulleropyrrolidines. Effect of the Charge Location on the Photoinduced Electron Transfer." Chemistry-A European Journal 27 (2021): 8737-8744.

Luque-Urrutia, J. A.; Pèlachs, T.; Solà, M.; Poater, A. "Double-carrousel mechanism for Mn-catalyzed dehydrogenative amide synthesis from alcohols and amines." ACS Catalysis 11 (2021): 6155-6161.

Escayola, S.; Brotons, A.; Bahri-Laleh; Ragone, F.; Cavallo, L.; Solà, M.; Poater, A. "Fluxional Bis(phenoxy-imine) Zr and Ti Catalysts for Polymerization." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 140 (2021): 49-.

Sierra, U.; Cuara, E.; Mercado, A.; Díaz-Barriga, E.; Bahena, A.; Cortés, A.; Martínez, J. P.; Solà, M.; Fernández, S. "Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions, and density functional theory mechanistic insight." Applied Nanoscience 11 (2021): 1637-1649.

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 Edition 60 (2021): 10225-10265.

Solà, Miquel; Duran, Miquel; Poater, Jordi "The Energy Components of the Extended Transition State Energy Decomposition Analysis Are Path Functions: the Case of Water Tetramer." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 140 (2021): -.

Sílvia Escayola; Albert Poater; Alvaro Muñoz-Castro; Miquel Solà "An Unprecedented π-Electronic Circuit Involving an Odd Number of Carbon Atoms in a Grossly Warped Non-Planar Nanographene." Chemical Communications 57 (2021): 3087-3090.

Wuttichai Natongchai; Jesús Antonio Luque-Urrutia; Chalida Phungpanya; Miquel Solà; Valerio D'Elia; Albert Poater; Hendrik Zipse "Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations." Organic Chemistry Frontiers 8 (2021): 613-627.

Pau Besalú-Sala; Alexander A. Voityuk; Josep M. Luis; Miquel Solà "Evaluation of charge-transfer rates in fullerene-based donor-acceptor dyads with different density functional approximations." Physical Chemistry Chemical Physics 23 (2021): 5376-5384.

Stasyuk; O. A.; Stasyuk, A. J.; Solà, M.; Voityuk, A. A. "Photoinduced electron transfer in Nano-Saturn complexes of fullerene." Physical Chemistry Chemical Physics 23 (2021): 2126-2133.

Pino-Rios, R.; Solà, M. "The relative stability of indole isomers is a consequence of the Glidewell-Lloyd rule." Journal of Physical Chemistry A 125 (2021): 230-234.

Chen, D.; Szczepanik, D. W.; Zhu, J.; Muñoz-Castro, A.; Solà, M. "Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with its π-Aromatic Circuits." Chemistry-A European Journal 27 (2021): 802-808.

Luque-Urrutia, J. A.; Solà, M.; Poater, A. "The Influence of the pH on the Reaction Mechanism of Water Oxidation by a Ru(bda) catalyst." Catalysis Today 358 (2020): 278-283.

Besalú-Sala, P.; Luis, J. M.; Solà, M. "Bingel-Hirsch Addition of Diethyl Bromomalonate to Ion-Encapsulated Fullerene M@C₆₀ (M = 0, Li⁺, Na⁺, K⁺, Mg⁺², Ca⁺², and Cl^-).." Chemistry-A European Journal 26 (2020): 14481-14487.

Chen, W. W.; Cunillera, A.; Chen, D.; Lethu, S.; López de Moragas, A.; Zhu, J.; Solà, M.; Cuenca, A. B.; Shafir, A. "Iodane-guided ortho C-H allylation." Angewandte Chemie International Edition 59 (2020): 20201-20207.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Electron transfer in Li+-doped Zn-Porphyrin-[10]CPP⊃Fullerene junction: Charge-separated bands with opposite response to polar environment." Journal of Physical Chemistry B 124 (2020): 9095-9102.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs nanographene nanotubes." Chemical Communications 56 (2020): 12624-12627.

Chen, D.; Szczepanik, D. W.; Zhu, J.; Solà, M. "Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes." Chemistry-A European Journal 26 (2020): 12964-12971.

Stasyuk, O. A.; Stasyuk, A. J.; Voityuk, A. A.; Solà, M. "Covalent functionalization of single-walled carbon nanotubes by Bingel reaction for building charge-transfer complexes." Journal of Organic Chemistry 85 (2020): 11721-11731.

Stasyuk, O.A.; Solà, M.; Swart, M.; Fonseca Guerra, V.; Krygowski, T. M.; Szatylowicz, H. "Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs." ChemPhysChem 21 (2020): 2112-2126.

Chen, D.; Szczepanik, D. W.; Zhu, J.; Solà, M. "All-metal Baird aromaticity." Chemical Communications 56 (2020): 12522-12525.

Luque-Urrutia, J. A.; Kamdar, J. M.; Grotjahn, D. B.;.;Solà, M.; Poater, A. "Understanding the Performance of a Bisphosphonate Ru catalyst for Water Oxidation Catalysis." Dalton Transactions 49 (2020): 14052-14060.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Triquinoline vs Fullerene based cycloparaphenylene ionic complexes. Comparison of photoinduced charge-shift reactions." Chemistry-A European Journal 26 (2020): 10896-10902.

Escayola, S.; Solà, M.; Poater, A. "Mechanism of the Facile Nitrous Oxide fixation by Homogeneous Ruthenium Hydride Pincer Catalysts." Inorganic Chemistry 59 (2020): 9374-9383.

Szatylowicz, H.; Marek, P. H.; Stasyuk, O. A.; Krygowski, T. M.; Solà, M. "Substituted adenine quartets: interplay between substituent effect, hydrogen bonding and aromaticity." RSC Advances 10 (2020): 23350-23358.

Tu, D.; Yan, H.; Poater, J.; Solà, M. "The nido ‐Cage⋅⋅⋅π Bond: A Non‐covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications." Angewandte Chemie International Edition 59 (2020): 9018-9025.

Islas, R.; Inostroza, D.; Arias-Olivares, D.; Zúñiga-Gutiérrez, B.; Poater, J.; Solà, M. "Analysis of the electronic delocalization in some B₁₂´s isoelectronic analogues doped with beryllium and/or carbon." Physical Chemistry Chemical Physics 22 (2020): 12245-12259.

Poater, J.; Viñas, C.; Bennour, S.; 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 142 (2020): 9396-9407.

Martínez, J. P.; Solà, M. "Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex." Journal of Physical Chemistry A 124 (2020): 1300-1305.

Jesús Antonio Luque Urrutia; Albert Poater; Miquel Solà "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-A European Journal 26 (2020): 804-808.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Cyclo[18]carbon: smallest all-carbon electron acceptor." Chemical Communications 56 (2020): 352-355.

Pareras, G.; Szczepanik, D. W.; Duran, M.; Solà, M.; Simon. S. "Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups. The importance of topology." Journal of Organic Chemistry 84 (2019): 15538-15548.

Stasyuk, A. J.; Stasyuk; O. A.; Solà, M.; Voityuk, A. A. "Photoinduced electron transfer in multi-chromophore system. Unusual environmental effects in fullerene-Zn-porphyrin-BODIPY triad." Physical Chemistry Chemical Physics 21 (2019): 25098-25107.

Andrés, J.; P. W. Ayers, P. W.; Boto, R.; Carbó-Dorca, R.; Cioslowski, J.; Chermette, H.; Contreras García, J.; Cooper, D.; Frenking, G.; Gatti, C.; Heidar-Zadeh, F.; Joubert, L.; Martin Pendas, A.; Matito, E.; Mayer, I.; Mis "Nine Question on Energy Decomposition Analysis." Journal of Computational Chemistry 40 (2019): 2248-2283.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li⁺@C₆₀⊂[10]CPP." Chemical Communications 55 (2019): 11195-11198.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Photoinduced charge shift in Li⁺ doped giant nested fullerenes." Journal of Physical Chemistry C 123 (2019): 16525-16532.

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 21 (2019): 6608-6613.

Torres, O.; Fernàndez, M.; Parera, M.; Pla-Quintana, A; Roglans, A.; Solà, M. "Examining the factors that govern the regioselectivity in rhodium-catalyzed alkyne cyclotrimerization." Organometallics 38 (2019): 2853-2862.

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 (2019): 10845-10853.

Artigas, A.; Fernández, I.; Solà, M. "The regioselectivity in Diels-Alder cycloadditions of ^#6094C₆₈ fullerene with a triplet ground state." Journal of Organic Chemistry 84 (2019): 9017-9024.

Toldo, J.; El Bakouri, O.; Solà, M.; Norrby, P.-O.; Ottosson, H. "Is Excited State Aromaticity a Driving Force for Planarization of Dibenzannelated 8&p.-Electron Heterocycles?." ChemPlusChem 84 (2019): 712-721.

Izquierdo, M.; Platzer, B.; Stasyuk, A. J.; Stasyuk, O. A.; Voityuk, A. A.; Cuesta, S.; Solà, M.; Guldi, D. M.; Martín, N. "All-fullerene Electron Donor-Acceptor Conjugates." Angewandte Chemie International Edition 58 (2019): 6932-6937.

Yadav, S.; El Bakouri, O.; Jorner, K.; Tong, H.; Dahlstrand, C.; Solà, M.; Ottosson, H. "Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Triplet Ground State Compounds." Chemistry: An Asian Journal 14 (2019): 1870-1878.

Poater, J.; Solà, M. "Open-Shell Jellium Aromaticity in Metal Clusters." Chemical Communications 55 (2019): 5559-5562.

Rodríguez-Mayorga, M.; Ramos-Cordoba, E.; López, X.; Solà, M.; Ugalde, J. M.; Matito, E. "The Coulomb Hole of Ne atom." ChemistryOpen 8 (2019): 411-417.

Stasyuk, A. J.; Stasyuk, O. A.; Solà, M.; Voityuk, A. A. "Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers." Chemistry-A European Journal 25 (2019): 2577-2585.

Villegas-Escobar, N.; Poater, A.; Solà, M.; Schaeffer III, H. F.; Toro-Labbé, A. "Decomposition of the Electronic Activity in Competing [5,6] and [6,6] Cycloaddition Reactions Between C₆₀ and Cyclopentadiene." Physical Chemistry Chemical Physics 21 (2019): 5039-5048.

Szczepanik, D. W.; Solà, M. "Electron delocalization in planar metallacycles: Hückel or Möbius aromatic?." ChemistryOpen 8 (2019): 219-227.

Jesús A. Luque-Urrutia; Miquel Solà; David Milstein; Albert Poater "Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols." Journal of the American Chemical Society 141 (2019): 2398-2403.

Poater, J.; Duran, M.; Solà, M. "Aromaticity determines the relative stability of kinked vs. straight topologies in polycyclic aromatic hydrocarbons." Frontiers in Chemistry 6 (2018): Art. 561-.

García Rodeja, Y.; Solà, M.; Fernández, I. "Influence of the Charge on the Reactivity of Azafullerenes." Physical Chemistry Chemical Physics 20 (2018): 28011-28018.

Stasyuk, A. J.; Stasyuk, O. A.; Filippone, S.; Martín, N.; Solà, M.; Voityuk, A. A. "Stereocontrolled photoinduced electron transfer in metal-fullerene hybrids." Chemistry-A European Journal 24 (2018): 13020-13025.

Van Duong, L.; Matito, E.; Solà. M.; Behzadi, H.; Momenie, M. J.; Nguyen, M. T. "The Electronic Structure and Stability of Germanium Tubes Ge₃₀H₁₂ and Ge₃₃H₁₂." Physical Chemistry Chemical Physics 20 (2018): 23467-23479.

Martínez, J. P.; Vizuete, M.; Arellano, L. M.; Poater, A.; Bickelhaupt, F. M.; Langa, F.; Solà, M. "Regioselectivity of the Pauson-Khand Reaction in Single-Walled Carbon Nanotubes." Nanoscale 10 (2018): 15078-15089.

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-A European Journal 24 (2018): 10653-10661.

Verònica Postils; Maud Saint-André; Amy Timmins; Xiao-Xi Li; Yong Wang; Josep M. Luis; Miquel Solà; Sam P. de Visser "Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes." International Journal of Molecular Sciences 19 (2018): 1974-.

Szczepanik, D. W.; Solà, M.; Krygowski, T. M.; Szatylowic, H.; Andrzejak, M.; Pawełek, B.; Dominikowska, J.; Kukulka, M.; Dyduch, K. "Aromaticity of acenes: the model of migrating circuits." Physical Chemistry Chemical Physics 20 (2018): 13430-13436.

Ouissam El Bakouri; Verònica Postils; Marc Garcia-Borràs; Miquel Duran; Josep M. Luis; Simone Calvello; Alessandro Soncini; Eduard Matito; Ferran Feixas; Miquel Solà "Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character." Chemistry-A European Journal 24 (2018): 9853-9859.

Postils, V.; Rodríguez, M.; Sabeña, G.; Conde, A.; Díaz-Requejo, M. M.; Pérez, P. J.; Costas, M.; Solà, M.; Luis, J. M. "The Mechanism of the Selective Fe-Catalyzed Arene Carbon-Hydrogen Bond Functionalization." ACS Catalysis 8 (2018): 4313-4322.

Garcia-Rodeja, Y.; Solà, M.; Fernández, I. "Rationalizing the Regioselectivity of the Diels-Alder Bis-Cycloaddition of Fullerenes." Journal of Organic Chemistry 83 (2018): 3285-3293.

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." Journal of Physical Chemistry A 122 (2018): 2279-2287.

Stasyuk, A. J.; Solà, M.; Voityuk, A. A. "Reliable charge assessment on encapsulated fragment for endohedral systems." Scientific Reports 8 (2018): -.

Rodríguez-Mayorga, M.; Via-Nadal, M.; Solà, M.; Ugalde, J. M.; Lopez, X.; Matito, E. "Electron Pair Distribution in Chemical Bond Formation." Journal of Physical Chemistry A 122 (2018): 1916-1923.

El Bakouri, O.; Garcia-Borràs, M.; Girón, R. M.; Filippone, S.; Martín, N.; Solà, M. "The regioselectivity of the Diels-Alder cycloaddition to C₆₀ in high spin states." Physical Chemistry Chemical Physics 20 (2018): 11577-11585.

Garcia-Borràs, M.; Luis, J. M.; J.; Solà, M.; Osuna, S. "The key role of aromaticity in the structure and reactivity of endohedral metallofullerenes." Inorganica Chimica Acta 468 (2017): 38-48.

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-A European Journal 23 (2017): 15067-15072.

Cassú, D.; Parella, T.; Solà, M.; Pla-Quintana, A.; Roglans, A. "Rhodium-Catalyzed [2++2+2] Cycloaddition Reactions of Linear Allene-Ene-Ynes to afford Fused Tricyclic Scaffolds: Insights into the Mechanism." Chemistry-A European Journal 23 (2017): 14889-14899.

Szczepanik, D. W.; Andrzejak, M.; Dominikowska, J.; Pawełek, B.; Krygowski, T. M.; Szatylowic, H.; Solà, M. "The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity." Physical Chemistry Chemical Physics 19 (2017): 28970-28981.

Vidal, S.; Izquierdo, M.; Alom, S.; Garcia-Borràs, M.; Filippone, S.; Osuna, S.; Solà, M.; Whitby, R. J.; Martín, N. "Effect of Incarcerated HF on the Chemical Reactivity of Endohedral HF@C₆₀." Chemical Communications 53 (2017): 10993-10996.

García-Rodeja, Y.; Solà, M.; Bickelhaupt, F. M.; Fernández, I. "Understanding the Reactivity of Ion-Encapsulated Fullerenes." Chemistry-A European Journal 23 (2017): 11030-11036.

Torres, O.; Solà, M.; Roglans, A.; Pla-Quintana, A. "Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds." Chemical Communications 53 (2017): 9922-9925.

Szczepanik, D. W.; Solà, M.; Andrzejak, M.; Pawełek, B.; Dyduch, K.; Kukułka, M.; Krygowski, T. M.; Szatylowicz, H. "The role of the long-range exchange corrections in the description of electron delocalization in aromatic species." Journal of Computational Chemistry 38 (2017): 1640-1654.

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 38 (2017): 1606-1611.

Meconi, G. M., Vummaleti, S. V. C.; Luque-Urrutia, J. A.; Belanzoni, P.; Nolan, S. P.; 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 (2017): 2088-2095.

Ayub, R.; El Bakouri, O.; Jorner, K.; Solà, M.; Ottosson, H. "Can Baird's and Clar's Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4n&p.- and (4n+2)&p.-Rings?." Journal of Organic Chemistry 82 (2017): 6327-6340.

Li, X.-X.; Postils, V.; Sun, W.; Faponle; A. S.; Solà, M.; Wang, Y.; Nam, W.; de Visser, S. P. "Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the better oxidant?." Chemistry-A European Journal 23 (2017): 6406-6418.

Solà, M. "Why aromaticity is a suspicious concept? Why?." Frontiers in Chemistry 5 (2017): 22-.

Garcia-Borràs, M., Osuna, S., Luis, J. M., Solà, M. "Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures." Chemical Communications 53 (2017): 4140-4143.

Polo, A; Duran, J.; Juanola, R.; Real, J.; Benet-Buchholz, J.; Solà, M.; Poater, A. "Tuning diasteroisomerism in platinum(II) phosphino- and aminothiolato hydrido complexes." New Journal of Chemistry 41 (2017): 3015-3028.

Vásques-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 (2017): 1168-1178.

García-Rodeja, Y.; Solà, M.; Fernández, I. "Predicting and Understanding the Reactivity of Aza[60]fullerenes." Journal of Organic Chemistry 82 (2017): 754-758.

Martínez, J. P.; Solà, M.; Voityuk, A. "Driving Force of Photoinduced Charge Separation in Metal-Cluster Encapsulated Triphenylamine-[80]Fullerene." Chemistry-A European Journal 22 (2016): 17305-17310.

El Bakouri, O.; Poater, J.; Feixas, F.; Solà, M. "Exploring the validity of the Glidewell-Lloyd extension of Clar's &p.-sextet rule: assessment from polycyclic conjugated hydrocarbons." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 135 (2016): art.205-.

García-Rodeja, Y.; Solà, M.; Fernández, I "Understanding the Reactivity of Planar Polycyclic Aromatic Hydrocarbons: Towards the Graphene Limit." Chemistry-A European Journal 22 (2016): 10572-10580.

Voityuk, A. A.; Solà, M. "Photoinduced charge separation in the carbon nano-onion C₆₀@C₂₄₀." Journal of Physical Chemistry A 120 (2016): 5798-5804.

Martínez, J. P. ; Solà, M.; Voityuk, A. "Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C₆₀ Donor-Acceptor Conjugate." Journal of Computational Chemistry 37 (2016): 1396-1405.

Poater, J.; Solà, M.; Viñas, C.; Teixidor, F. "Hückel's Rule of Aromaticity Categorizes Aromatic Closo Boron Hydride Clusters." Chemistry-A European Journal 22 (2016): 7437-7443.

Rodriguez-Mayorga, M; Ramos-Cordoba, E; Salvador, P; Sola, M; Matito, E "Bonding Description of the Harpoon Mechanism." Molecular Physics 114 (2016): 1345-1355.

El-Hamdi, M.; Solà, M.; Poater, J.; TImoshkin, A. "Complexes of adamantine-based group 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting." Journal of Computational Chemistry 37 (2016): 1355-1362.

El Bakouri, Ouissam; Solà, Miquel; Poater, Jordi "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 18 (2016): 21102-21110.

Duran, Josep; Polo, Alfonso; Real, Julio; Benet-Buchholz,Jordi; Solà, Miquel; Poater, Albert "Structural preferences in phosphanylthiolato platinum(II) complexes." ChemistryOpen 5 (2016): 51-59.

Garcia-Borràs, M.; Cerón, M. R.; Osuna, S.; Izquierdo, M.; Luis, J. M.; Echegoyen, L.; Solà, M. "The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes." Angewandte Chemie International Edition 55 (2016): 2374-2377.

Martínez, J. P.; Vummaleti, S. V. C.; Falivene, L.; Nolan, S. P.; Cavallo, L.; Solà, M.; Poater, A. "In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C₆₀ Fullerenes." Chemistry-A European Journal 22 (2016): 6617-6623.

Turias, F.; Solà, M.; Cavallo, L.; Poater, A. "Nitrite to nitric oxide interconversion by heme FeII complex assisted by [Cu^I(tmpa)]⁺." Structural Chemistry 27 (2016): 409-417.

Martínez, J. P.; Langa, F.; Bickelhaupt, F. M.; 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." Journal of Physical Chemistry C 120 (2016): 1716-1726.

Jorner, K.; Feixas, F.; Ayub, R.; Lindh, R.; Solà, M.; Ottosson, H. "Analysis of a Compound with Triplet States Stabilized by Potentially Baird-Aromatic [10] Annulenyl Dicationic Rings." Chemistry-A European Journal 22 (2016): 2793-2800.

El Bakouri, O; Duran, M; Poater, J; Feixas, F*; Solà, M* "Octahedral aromaticity in ^2S+1A_1g X₆^q clusters (X = Li-C and Be-Si, S = 0-3, and q = −2 to +4)." Physical Chemistry Chemical Physics 18 (2016): 11700-11588.

Zanuy, D.; Poater, J.; Solà, M.; Hamley, I. W.; Alemán, C. "Fmoc-RGDS based fibrils: Atomic details of their hierarchical assembly." Physical Chemistry Chemical Physics 18 (2016): 1265-1278.

García-Rodeja, Y.; Solà, M.; Bickelhaupt, F. M.; Fernández, I. "Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C₆₀." Chemistry-A European Journal 22 (2016): 1368-1378.

Martínez, J. P.; Garcia-Borràs, M.; Osuna, S.; Poater, J.; Bickelhaupt, F. M.; Solà, M. "Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C_2v-C₈₂." Chemistry-A European Journal 22 (2016): 5953-5962.

Martínez, J.P; Solà, M.; Poater, A. "On the Reaction Mechanism of the Rh-Catalyzed Arylation of C60 with Organoboron Compounds in the Presence of Water." ChemistryOpen 4 (2015): 774-778.

Merino, G.; Solà, M "Electron delocalization and aromaticity: 150 Years of the Kekulé Benzene Structure." Physical Chemistry Chemical Physics 18 (2015): 11587-11588.

Ò. Torres, T. Parella, M. Solà, A. Roglans, A. Pla-Quintana "Enantioselective rhodium(I) donor carbenoid-mediated cascade triggered by a base-free decomposition of arylsulfonyl hydrazones." Chemistry-A European Journal 21 (2015): 16240-16245.

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 44 (2015): 17529-17543.

Bickelhaupt, F. M.; Solà, M.; Fernández, I. "Understanding the Reactivity of Endohedral Metallofullerenes: C₇₈ versus Sc₃N@C₇₈." Chemistry-A European Journal 21 (2015): 5760-5768.

Verònica Postils; Marc Garcia-Borràs; Miquel Solà; Josep M. Luis; Eduard Matito "On the existence and characterization of molecular electrides." Chemical Communications 51 (2015): 4865-4868.

F. Feixas; M. Rodríguez-Mayorga; E. Matito and M. Solà. "Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices." Computational and Theoretical Chemistry 1053 (2015): 173-179.

Stasyuk, A. J.; Cyrański, M. C.; Gryko, D. T.; Solà, M. "Acidic C-H bond as proton donor in excited-state intramolecular proton transfer reactions." Journal of Chemical Theory and Computation 11 (2015): 1046-1054.

Martínez, Juan Pablo; Osuna, Sílvia; Solà, Miquel; Voityuk, Alexander "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: Theory, Computation, and Modeling 134 (2015): 12-.

Enrique E. Maroto, Jaime Mateos, Marc Garcia-Borràs, Sílvia Osuna, Salvatore Filippone, María Ángeles Herranz, Yasujiro Murata ∥, Miquel Solà, and Nazario Martín "Enantiospecific cis
trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60." Journal of the American Chemical Society 137 (2015): 1190-1197.

Lepetit, C.; Poater, J.; Alikhani, M. E.; Silvi, B.; Contreras-García, J.; Canac, Y.; Solà, M.; Chauvin, R. "The Missing Entry in the Agostic Series: Evidence of a Rh(I)-&h.¹-C Phenylene Interaction in a P(CH)P Pincer Complex." Inorganic Chemistry 54 (2015): 2960-2969.

Jimenez-Halla, J. O. C.; Matito, E.; Solà, M.; Braunschweig, H.; Hörl, C.; Krummenacher, I.; Wahler, J. "A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds." Dalton Transactions 44 (2015): 6740-6747.

Szatylowicz, H.; Krygowski, T. M.; Solà, M.; Palusiak, M.; Dominikowska, J.; Stasyuk, O. A.; Poater, J. "Why 1,2-quinone derivatives are more stable than their 2,3-analogues?." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 134 (2015): 35-.

Postils, V.; Company, A.; Solà, M.; Costas, M.; Luis, J. M. "Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent." Inorganic Chemistry 54 (2015): 8223-8236.

Poater, J.; Solà, M.; Viñas, C.; Teixidor, F. "π Aromaticity and Three-Dimensional Aromaticity: Two sides of the Same Coin?." Angewandte Chemie International Edition 126 (2014): 12387-12391.

Torres Anton, Òscar; Roglans i Ribas, Anna; Pla i Quintana, Anna; Luis Luis, Josep Maria; Solà i Puig, Miquel "Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation." Journal of Organometallic Chemistry 768 (2014): 15-22.

Y. Horbatenko; J.P. Perez; P. Hernández; M. Swart; M. Solà "Mechanism of the Hydrolysis of Propylene Oxide to 1,2-Propanediol over ZSM-5 Zeolite." Journal of Physical Chemistry C 118 (2014): 21952-21962.

El Bakouri, O.; Cassú, D.; Solà, M.; Parella, T.; Pla-Quintana, A.; Roglans, A. "A new mild synthetic route to N-arylated pyridazinones from aryldiazonium salts." Chemical Communications 50 (2014): 8073-8076.

Haraburda, Ewelina; Torres, Òscar; Parella, Teodor; Solà, Miquel; Pla-Quintana, Anna "Stereoselective Rhodium-Catalyzed [2+2+2] Cycloaddition of Linear Allene-Ene/Yne-Allene Substrates: Reactivity and Theoretical Mechanistic Studies." Chemistry-A European Journal 20 (2014): 5034-5045.

Castro, A. C.; Osorio, E.; Cabellos, J. L.; Cerpa, E.; Matito, E.; Solà, M.; Swart, M.; Merino, G. "Exploring the Potential Energy Surface of E₂P₄ clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches." Chemistry-A European Journal 20 (2014): 4583-4590.

Di Giovanni, C.; Poater, A.; Benet-Bucholz, J.; Cavallo, L.; Solà, M.; Llobet, A. "Dinuclear Ru–Aqua Complexes for Selective Epoxidation Catalysis Based on Supramolecular Substrate Orientation Effects." Chemistry-A European Journal 20 (2014): 3898-3902.

Islas, R.; Poater, J.; Solà, M. "Analysis of the aromaticity of five-membered heterometallacycles containing Os, Ru, Rh, and Ir." Organometallics 33 (2014): 1762-1773.

Feixas, F.; Solà, M.; Barroso, J. M.; Ugalde, J. M.; Matito, E. "New approximation to the third-order density. Application to the calculation of correlated multicenter indices." Journal of Chemical Theory and Computation 10 (2014): 3055-3065.

Garcia-Borràs, M.; Osuna, S.; Solà, M. "La versatilidad de los fullerenos." Investigación y ciencia (2014): 10-13.

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.

Fernández, I.; Solà, M.; Bickelhaupt, F. M. "Origin of Reactivity Trends of Noble-Gas Endohedral Fullerenes Ng₂@C₆₀ (Ng = He to Xe). ." Journal of Chemical Theory and Computation 10 (2014): 3863-3870.

Córdova-Mateo, E.; Poater, J.; Teixeira-Dias, B.; Bertran, O.; Estrany, F.; del Valle, L. J.; Solà, M.; C. Alemán, C. "Electroactive Polymers for the Detection of Morphine." Journal Of Polymer Research (2014): -.

Ayers, P.; Boyd, R.; Bultinck, P.; Caffarel, M.; Carbó-Dorca, R.; Caussà, M.; Cioslowski, J.; Contreras-Garcia, J.; Cooper, D. L.; Coppens, P.; Gatti, C.; Grabowsky, S.; Lazzeretti, P.; Macchi, P.; Martín Pendás, A.; Popelier "Six questions on Topology in Theoretical Chemistry." Computational and Theoretical Chemistry 1053 (2014): 2-6.

Feixas, F.; Poater, J.; Matito, E.; Solà, M. "Aromaticity of Organic and Inorganic Heterocycles ." Topics in heterocyclic chemistry 38 (2014): 129-160.

Solà, M. "Forty years of the Clar's aromatic π-sexte rule." Frontiers in Chemistry 1 (2013): 22-.

Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; 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-A European Journal 19 (2013): 14931-14940.

Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. "Maximum aromaticity as guiding principle for the most suitable hosting cages in endohedral metallofullerenes." Angewandte Chemie International Edition 52 (2013): 9275-9278.

Ll. Armangué; M. Solà; M. Swart "Nuclear magnetic resonance shieldings of water clusters: Is it possible to reach the complete basis set limit by extrapolation?." Molecular Physics 111 (2013): 1332-1344.

Garcia-Borràs, M.; Luis, J. M.; Swart, M.; Solà, M. "Diels-Alder and Retro-Diels-Alder Cycloaddition of (1,2,3,4,5-Pentamethyl)Cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability." Chemistry-A European Journal 19 (2013): 4468-4479.

Zborowski, K. K.; Solà, M.; Poater, J.; Proniewicz, L. M. "Aromatic properties of 8-hydroxyquinoline and its metal complexes." Central European Journal of Chemistry 11 (2013): 655-663.

Garcia-Borràs, M.; Solà, M.; Lauvergnat, D.; Reis, H.; Luis, J. M.; 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 (2013): 520-532.

Díaz, E.; Robles, J.; Swart, M.; Poater, J.; Solà, M. "Unraveling the origin of the relative stabilities of group 14 M₂N₂²⁺ (M, N = C, Si, and Ge) isomer clusters." Journal of Physical Chemistry A 117 (2013): 10462-10469.

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 (2013): 142-146.

M. Swart; S. Osuna; M. Garcia-Borràs; J.M. Luis; M. Solà "Regioselectividad en fullerenos, una visión computacional." Anales de Quimica International Edition 109 (2013): 11-19.

Poater, J.; Solà, M.; Viñas, C.; Teixidor, F. "A simple link between hydrocarbon and borohydride chemistries." Chemistry-A European Journal 19 (2013): 4169-4175.

Pan, S.; Solà, M.; Chattaraj, P. K. "On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions." Journal of Physical Chemistry A 117 (2013): 1843-1852.

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 (2013): 585-593.

El-Hamdi, M.; Poater, J.; Bickelhaupt, F. M.; 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 (2013): 2458-2465.

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 (2013): 4985-4992.

Zanuy, D.; Teixeira-Dias, B.; del Valle, L. J.; Poater, J.; Solà, M.; Alemán, C. "Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases." RSC Advances 3 (2013): 2639-2649.

Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. "Electrochemical control of the regioselectivity in the exohedral functionalization of C₆₀. The role of aromaticity." Chemical Communications 49 (2013): 1220-1222.

Fernández, I.; Solà, M.; Bickelhaupt, F. M. "Why do cycloaddition reactions involving C₆₀ prefer [6,6]- over [5,6]-bonds? ." Chemistry-A European Journal 19 (2013): 7416-7422.

Rich, J.; Rodríguez, M.; Romero, I.; Fontrodona, X.; van Leeuwen, P.W.N.M.; 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 (2013): 1213-1224.

Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Echegoyen, L.; Solà, M. "Aromaticity as Driving Force for the Stability of non-IPR Endohedral Metallofullerene Bingel-Hirsch Adducts." Chemical Communications 49 (2013): 8767-8769.

El-Hamdi, M.; Solà, M.; Frenking, G.; Poater, J. "A Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding." Journal of Physical Chemistry A 117 (2013): 8026-8034.

El-Hamdi, M.; El Bakouri, O.; Salvador, P.; Abdelouahid, B. A.; El Begrani, M. S.; Poater, J.; Solà, M. "An Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC₄H₄)(PH₃)₂ Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO).." Organometallics 32 (2013): 4892-4903.

M. Parera; A. Dachs; M. Solà; A. Pla-Quintana; A. Roglans "Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS." Chemistry-A European Journal 18 (2012): 13097-13107.

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 14 (2012): 14850-14859.

Poater, A.; Saliner, A. G.; Cavallo, L; Poch, M.; Solà, M.; Worth, A. P. "Tuning the Electronic Properties by Width and Length Modifications of Narrow-Diameter Carbon Nanotubes for Nanomedicine." Current Medicinal Chemistry 19 (2012): 5219-5225.

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 (2012): 311-315.

Casanovas, J.; Aradilla, D.; Poater, J.; Solà, M.; Estrany, F.; Alemán, C. "Properties of poly(3-halidethiophene)s." Physical Chemistry Chemical Physics 14 (2012): 10050-10062.

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 14 (2012): 3960-3967.

Garcia-Borràs, M.; Romero-Rivera, A.; Osuna, S.; Luis, J. M.; 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 (2012): 1671-1683.

Garcia-Borràs, M.; Osuna, S.; Luis, J.M; 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-A European Journal 18 (2012): 7141-7154.

Garcia-Borràs, M.; Solà, M.; Luis, J. M.; Kirtman, B. "Electronic and vibrational nonlinear optical properties of five representative electrides." Journal of Chemical Theory and Computation 8 (2012): 2688-2697.

Osuna, S.; Rodríguez-Fortea, A.; Poblet, J. M.; 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 48 (2012): 2486-2488.

Osuna, S.; Valencia, R.; Rodríguez-Fortea, A.; Swart, M.; Solà, M.; Poblet, J. M. "Full Exploration of the Diels-Alder Cycloadditions on Metallofullerenes M₃N@C₈₀ (M = Sc, Lu, Gd): The D_5h vs. I_h Isomer and the Influence of the Metal Cluster.." Chemistry-A European Journal 18 (2012): 8944-8956.

Núñez-Zarur, F.; Poater, J.; Rodríguez-Santiago, L.; Solans-Monfort, X.; Solà, M.; Sodupe, M. "On the electronic structure of second generation Grubbs-Hoveyda alkene metathesis precursors." Computational and Theoretical Chemistry 996 (2012): 57-67.

Swart, M.; Solà, M.; Bickelhaupt, F.M. "Inter- and intramolecular dispersion interactions." Journal of Computational Chemistry 32 (2011): 1117-1127.

Heyndrickx, W.; Salvador, P.; Bultinck, P.; Solà, M.; Matito, E.; "On the performance of 3D-space based atoms in molecules methods for electronic delocalization aromaticity indices." Journal of Computational Chemistry 32 (2011): 386-395.

La Penna, G.; Furlan, S.; Solà, M. "Measuring electron sharing between atoms in first-principle simulations." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 130 (2011): 27-36.

Teixeira-Dias, B.; Zanuy, D.; Poater, J.; Solà, M.; Estrany, F.; del Valle, L. J.; Alemán, C. "Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine." Soft Matter 7 (2011): 9922-9932.

Osuna, S.; Swart,M.; Solà, M. "Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes." Journal of Physical Chemistry A 115 (2011): 3491-3496.

Szatylowicz, H.; Krygowski, T. M.; Palusiak, M:; Poater, J.; Solà, M. "Routes of pi-electron delocalization in 4-substituted 1,2-benzoquinone." Journal of Organic Chemistry 76 (2011): 550-556.

A. Dachs; A. Pla-Quintana; T. Parella; M. Solà; A. Roglans. "Intramolecular [2+2+2] cycloaddition reactions of yne-ene-yne and yne-yne-ene enediynes catalised by Rh(I): experimental and theoretical mechanistic studies." Chemistry-A European Journal 17 (2011): 14493-14507.

Solomon, S. A.; Bickelhaupt, F. M.; Layfield, R. A.; Nilsson, M.; Poater, J.; Solà, M. "A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory." Chemical Communications 47 (2011): 6162-6164.

Matito, E.; Solà, M. "Electron Delocalization in Organic Chemistry." Current Organic Chemistry 15 (2011): 3554-3554.

Feixas, F.; Matito, E.; Poater, J.; Duran, M.; Solà, M. "Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 128 (2011): 419-431.

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 (2011): 2422-2431.

Casitas, A.; Canta, M.; Solà, M.; Costas, M.; Ribas, X. "Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a Cu^I/Cu^IIICatalytic Cycle." Journal of the American Chemical Society 133 (2011): 19386-19392.

Osuna, S.; Swart, M.; Solà, M. "The reactivity of endohedral fullerenes. What can be learnt from computational studies?." Physical Chemistry Chemical Physics 13 (2011): 3585-3603.

Armangué, L.; Solà, M.; Swart, M. "Nuclear shieldings with the SSB-D functional." Journal of Physical Chemistry A 115 (2011): 1250-1256.

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 (2011): 3151-3159.

Feixas, F.; Vandenbusche, J.; Bultinck, P.; Matito, E.; Solà, M. "Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds ." Physical Chemistry Chemical Physics 13 (2011): 20690-20703.

Serrano, I.; López, M. I.; Ferrer, I.; Poater, A.; Parella, T.; Fontrodona, X.; Solà, M.; Llobet, A.; Rodríguez, M.; Romero, I. "New Ru(II) complexes containing oxazoline ligand as epoxidation catalysts. Influence of the substituents in the catalytic performance." Inorganic Chemistry 50 (2011): 6044-6045.

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." Journal of Physical Chemistry A 115 (2011): 8571-8577.

Rimola, A.; Alí-Torres, J.; Rodríguez-Rodríguez, C.; González-Duarte, P.; Poater, J.; Matito, E.; Solà, M.; Sodupe, M. "Ab initio design of chelating ligands relevant to Alzheimer's disease. Influence of metalloaromaticity." Journal of Physical Chemistry A 115 (2011): 12659-12666.

Swart,M.; Güell, M.; Solà, M. "A multi-scale approach to spin crossover in Fe(II) compounds." Physical Chemistry Chemical Physics 13 (2011): 10449-10456.

Zborowski, K. K.; Poater, J.; Solà, M.; Proniewicz, L. M. "Theoretical studies on aromaticity of selected hydroxypyrones. Part 3. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones with aluminium, gallium and indium ions." Journal of Physical Organic Chemistry 24 (2011): 499-506.

Cañete, J. F.; Salvador, P.; Solà, M. "Diez años del Programa ICREA." Anales de Quimica : Revista de la Real Sociedad Española de Química 107 (2011): 112-113.

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.." Journal of Organic Chemistry 76 (2011): 8913-8921.

Poater, J.; Feixas, F.; Bickelhaupt, F. M.; Solà, M. "All-metal aromatic clusters M42− (M = B, Al, and Ga). Are π-electrons distortive or not?." Physical Chemistry Chemical Physics 13 (2011): 20673-20681.

Jimenez Halla, J.O.C.; Bickelhaupt, F. M.; Solà, M. "Organomagnesium Clusters: Structure, Stability, and Bonding in Archetypal Models." Journal of Organometallic Chemistry 696 (2011): 4104-4111.

Poater, J.; Solà, M. "Open-shell spherical aromaticity: The 2N²+2N+1 (with S = N + ½) rule." Chemical Communications 47 (2011): 11647-11649.

Feixas, F.; Poater, J.; Matito, E.; Solà, M. "Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures." Journal of Physical Chemistry A 115 (2011): 13104-13113.

Andrada, D. M.; Granados, A. M.; Solà, M.; Fernández, I. "DFT Study of Thermal 1,3-Dipolar Cycloaddition reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3H-1,2-dithiole-3-thione derivatives." Organometallics 30 (2011): 466-476.

Swart, M.; Güell, J.Mª.; Luis, J.M.; Solà, M. "Spin-State Corrected Gaussian-Type Orbital Basis Sets." Journal of Physical Chemistry A 114 (2010): 7191-7197.

Feixas, F.; Jimenez Halla, J.O.C.; 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 (2010): 1118-1130.

Feixas, F.; Matito, E.; Solà, M.; Duran, M.; Silvi, B. "The Electron Localization Function at the Correlated Level: A Natural Orbital Formulation." Journal of Chemical Theory and Computation 6 (2010): 2736-2742.

Osuna, S.; Swart, M.; Solà, M. "On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation." Chemistry-A European Journal 16 (2010): 3207-3214.

Osuna, S.; Swart, M.; Solà, M. "Corrigendum to Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)." Chemistry-A European Journal 16 (2010): 3878-3878.

Andrada, D.M.; Jiménez Halla, J.O.C.; Solà, M. "Mechanism of the aminolysis of Fischer alkoxy and thiocarbene complexes: A DFT study." Journal of Organic Chemistry 75 (2010): 5821-5836.

González, I.; Pla-Quintana, A.; Roglans, A.; Dachs, A.; Solà, M.; Parella, T.; Farjas, J.; Roura, P.; Lloveras, V.; Vidal-Gancedo, J. "Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes." Chemical Communications 46 (2010): 2944-2946.

Islas, R.; Martínez-Guajardo, G.; Jimenez Halla, J.O.C.; 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 (2010): 1131-1135.

Swart, M.; Solà, M.; Bickelhaupt, F.M. "Density Functional Calculations of E2 and S_N2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy." Journal of Chemical Theory and Computation 6 (2010): 3145-3152.

Feixas, F.; Matito, E.; Solà, M.; Poater, J. "Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of the Hückel's 4n+2 rule." Physical Chemistry Chemical Physics 12 (2010): 7126-7137.

Dachs, A.; Osuna, S.; Roglans, A.; Solà, M. "A Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by the Wilkinson's Catalyst, RhCl(PPh3)3 ." Organometallics 29 (2010): 562-569.

Poater, J.; Casanovas, J.; Solà, M.; Alemán. C. "Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects." Journal of Physical Chemistry A 114 (2010): 1023-1028.

Ribas, X.; Calle, C.; Poater, A.; Xifra, R.; Casitas, A.; Gómez, L.; Parella, T.; Benet-Buchholz, J.; Schweiger, A.; Mitrikas, G.; Solà, M.; Llobet, A.; Stack, T.D.P. "Facile C-H Bond Cleavage via a Proton-Coupled Electron Transfer Involving an Agostic C-H···Cu^II Interaction." Journal of the American Chemical Society 132 (2010): 12299-12306.

Casitas,A.; Poater,A.; Solà. M.;Stahl,S. S.; Costas, M.;Ribas, X. "Molecular mechanism of acid-triggered aryl-halide reductive elimination in well-defined aryl-Cu(III)-halide species." Dalton Transactions 39 (2010): 10458-10463.

Osuna, S.; Torrent-Sucarrat, M.; Solà, M.; Geerlings, P.; Ewels, C. P.; van Lier, G. "Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination." Journal of Physical Chemistry C 114 (2010): 3340-3345.

Güell, M.; Solà, M.; Swart, M. "Spin-states splittings of iron(II) complexes with trispyrazolyl ligands." Polyhedron 29 (2010): 84-93.

Poater, J.; Solà, M.; Bickelhaupt, F.M. "Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion." International Journal of Chemical Modeling 2 (2010): 181-194.

Solà, M.; Feixas, F.; Jimenez Halla, J.O.C.; Matito, E.; Poater, J. "A Critical assessment of the performance of magnetic and electronic indices of aromaticity." Symmetry 2 (2010): 1156-1179.

Jablonski, M.; Solà, M. "Influence of the Confinement on the Hydrogen Bond Energy. The Case of the FH···NCH Dimer." Journal of Physical Chemistry A 114 (2010): 10253-10260.

Güell, M.; Luis, J.M.; Siegbahn, P. E. M.; 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 (2009): 273-285.

Güell, M.; Luis, J.M.; Solà, M.; Siegbahn, P. E. M. "Theoretical study of the hydroxylation of phenolates by the Cu₂O₂(N,N'-dimethylethylendiamine)₂²⁺ complex." Journal of Biological Inorganic Chemistry 14 (2009): 229-242.

Güell, M.; Luis, J.M.; 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." Journal of Physical Chemistry A 113 (2009): 1308-1317.

Palusiak, M.; Simon, S.; Solà, M. "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity. Part II: The case of 1,3-dihydroxyaryl-2-aldehydes." Journal of Organic Chemistry 74 (2009): 2059-2066.

Dachs, A.; Torrent, A.; Roglans, A.; Parella, T.; Osuna, S.; Solà, M. "Rhodium(I)-Catalyzed Intramolecular [2+2+2] Cyclotrimerizations of 15-, 20-, and 25-Membered Azamacrocycles. Experimental and Theoretical Mechanistic Studies." Chemistry-A European Journal 15 (2009): 5289-5300.

Feixas, F.; Solà, M.; Swart, M. "Chemical Bonding and Aromaticity in Metalloporphyrins." Canadian Journal of Chemistry-Revue Canadienne de Chimie 87 (2009): 1063-1073.

Swart, M.; Solà, M.; Bickelhaupt, F.M. "A New all-round density functional based on spin states and S_N2 barriers." Journal of Chemical Physics 131 (2009): 94103-94103.

Jimenez Halla, J.O.C.; Matito, E.; Blancafort, L.; Robles, J.; Solà, M. "Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts." Journal of Computational Chemistry 30 (2009): 2764-2776.

Blancafort, L.; Duran, M.; Poater, J.; Salvador, S.; Simon, S.; Solà, M.; Voityuk, Alexnder.A. "Excess charge delocalization in organic and biological molecules. Some theoretical notions." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 123 (2009): 29-40.

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 (2009): 129-139.

Poater, A.; Gallegos, A.; Carbó-Dorca, R.; Poater, J.; Solà, M.; Cavallo, L.; Worth, A. P. "Modeling the structure-property relationships of nanoneedles: a journey toward nanomedicine." Journal of Computational Chemistry 30 (2009): 275-284.

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 ." Journal of Organic Chemistry 74 (2009): 1480-1487.

Delgado, J.L.; Osuna, S.; Bouit, P.A.; Martínez-Alvarez, R.; Espíldora, E.; Solà, M.; Martín, N. "Competitive Retro-Cycloaddition Reaction in Fullerene Dimers connected through Pyrrolidinopyrazolino Rings." Journal of Organic Chemistry 74 (2009): 8174-8180.

Jimenez Halla, J.O.C.; Solà, M. "Dötz Benzannulation Reaction: Heteroatom and substituent effects in Fischer carbene complexes." Chemistry-A European Journal 15 (2009): 12503-12520.

Osuna, S.; Swart, M.; Solà, M. "Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng = He-Xe)." Chemistry-A European Journal 15 (2009): 13111-13123.

Swart, M.; Solà, M.; Bickelhaupt, M. "Switching between OPTX and PBE exchange functional." Journal of Computational Methods in Sciences and Engineering 9 (2009): 69-77.

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.

Osuna, S.; Swart, M.; Baerends, E.J.; Bickelhaupt, F.M.; Solà, M. "Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation." ChemPhysChem 10 (2009): 2955-2967.

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." Journal of Organic Chemistry 74 (2009): 6253-6259.

Osuna, S.; Morera, J.; Cases, M.; Morokuma, K.; Solà, M. "The 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." Journal of Physical Chemistry A 113 (2009): 9721-9726.

Sulway, S.A.; Girshfeld, R.; Solomon, S.A.; Muryn, C.A.; Poater, J.; Solà, M.; Bickelhaupt, F.M.; Layfield, R.A. "Alkali metal complexes of silyl-substituted ansa-(tris)allyl ligands: metal-, co-ligand and substituent-dependent sterochemistry." European Journal of Inorganic Chemistry 2009 (2009): 4157-4167.

Osuna, S.; Torrent-Sucarrat, M.; Ewels, C.P.; Solà, M.; Geerlings, P.; van Lier, G. "Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes." Journal of Nanoscience and Nanotechnology 9 (2009): 6078-6083.

Güell, M.; Luis, J.M.; Solà, M.; Swart, M. "Importance of the basis set for the spin-state energetics of iron complexes." Journal of Physical Chemistry A 112 (2008): 6384-6391.

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 (2008): 1064-1072.

Company, A.; Roques, N.; Güell, M.; Mugnaini, V.; Gómez, L.; Datcu, A.; Imaz, I.; Solà, M.; Luis, J.M.; Veciana, J.; Ribas, X.; Costas, M. "Nanosized trigonal prismatic and antiprismatic Cu(II) coordination cages based on tricarboxylate linkers ." Journal of the Chemical Society-Dalton Transactions (2008): 1679-1682.

Jimenez Halla, J.O.C.; 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." Journal of Physical Chemistry A 112 (2008): 1202-1213.

Jimenez Halla, J.O.C.; Robles, J.; Solà, M. "Intramolecular haptotropic rearrangements of the tricarbonylchromium complex in small polycyclic aromatic hydrocarbons." Organometallics 27 (2008): 5230-5240.

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 (2008): 1543-1554.

Poater, A.; Ribas, X.; Cavallo, L.; Llobet, A.; Solà, M. "Complete Mechanism of σ* Intramolecular Aromatic Hydroxylation through O₂Activation by a Macrocyclic Dicopper(I) Complex." Journal of the American Chemical Society 130 (2008): 17710-17717.

Poater, A.; Mola, J.; Gallegos, A.; Romero, I.; Rodríguez, M.; Llobet, A.; Solà, M. "Mechanistic Theorical insight of Ru(II) Catalysts With a meridional-facial bpea fashion competition ." Chemical Physics Letters 458 (2008): 200-204.

Feixas, F.; Matito, E.; Solà, M.; Poater, J. "Analysis of Hückel's [4n+2] rule through Electronic Delocalization Measures." Journal of Physical Chemistry A 112 (2008): 13231-13238.

Filippone, S.; Izquierdo, M.; Martín-Domenech, A.; Osuna, S.; Solà, M.; Martín, N. "On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro-Prato Reaction)." Chemistry-A European Journal 14 (2008): 5198-5206.

Poater, J.; Dannenberg, J. J.; Solà, M.; Bickelhaupt, F. M. "Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho’ Substituents in Biphenyls Repel or Attract (Bind to) Each Other?." International Journal of Chemical Modeling 1 (2008): 63-78.

Osuna, S.; Swart, M.; Campanera, J.M.; Poblet, J.M.; Solà, M. "Chemical Reactivity of D_3h C₇₈ (Metallo)Fullerene: Regioselectivity Changes Induced by Sc₃N Encapsulation." Journal of the American Chemical Society 130 (2008): 6206-6214.

Jimenez Halla, J.O.C.; Robles, J.; Solà, M. "Coordination of bis(tricarbonylchromium) complexes to small polycyclic aromatic hydrocarbons: structure, relative stabilities, and bonding." Chemical Physics Letters 465 (2008): 181-189.

Bento, A. P.; Solà, M.; Bickelhaupt, F.M. "E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study." Journal of Chemical Theory and Computation 4 (2008): 929-940.

Company, A.; Gomez, L.; Mas-Balleste, R.; Korendovych, I. V.; Ribas, X.; Poater, A.; Parella, T.; Fontrodona, X.; Benet-Buchholz, J.; Sola, M.; Que., L., Jr.; Rybak-Akimova, E. V.; Costas, M. "Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands." Inorganic Chemistry 46 (2007): 4997-5012.

Mola, J.; Romero, I.; Rodríguez, M.; Bozoglian, F.; Poater, A.; Sola, M.; Parella, T.; Benet, J.; Fontrodona, X.; Llobet, A.; "Mechanistic insights into the chemistry of Ru(II) complexes containing Cl and DMSO ligands." Inorganic Chemistry 46 (2007): 10707-10716.

Torrent, 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 (2007): 574-583.

Bickelhaupt, F. M.; Solà, M.; Fonseca, C. "Highly polar bonds and the meaning of covalency and ionicity. Structure and bonding of alkalimetal hydride oligomers." Faraday Discussions 135 (2007): 451-468.

Matito, E.; Feixas, F.; Solà, M. "Electron delocalization and aromaticity measures within the Hückel molecular orbital method ." Journal of Molecular Structure-Theochem 811 (2007): 3-11.

Bickelhaupt, F. M.; Solà, M.; Fonseca, C. "Covalent versus ionic bonding in alkalimetal fluoride oligomers." Journal of Computational Chemistry 28 (2007): 238-250.

Matito, E.; Solà, M.; Salvador, P.; Duran, M. "Electron sharing indexes at the correlated level. Application to aromaticity measures." Faraday Discussions 135 (2007): 325-345.

Feixas, F.; Matito, E.; Poater, J.; Solà, M. "Aromaticity of distorted benzene rings. Exploring the validity of different indicators of aromaticity." Journal of Physical Chemistry A 111 (2007): 4513-4521.

Poater, J.; Bickelhaupt, F. M.; Solà, M. "Didehydrophenanthrenes: structure, singlet–triplet splitting, and aromaticity." Journal of Physical Chemistry A 111 (2007): 5063-5070.

Swart, M.; Solà, M.; Bickelhaupt, F. M. "Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods ." Journal of Computational Chemistry 28 (2007): 1551-1560.

Matxain, J. M.; Eriksson, L. A.; Mercero, J. M.; Lopez, X.; Piris, M.; Ugalde, J. M.; Poater, J.; Matito, E.; Solà, M. "New Solids Based on B12N12 Fullerenes." Journal of Physical Chemistry C 111 (2007): 13354-13360.

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 (2007): 43-54.

Feixas, F.; Jimenez Halla, J.O.C.; Matito, E.; Poater, J.; Solà, M. "Is the aromaticity of the benzene ring in the (&h.6-C6H6)Cr(CO)3 complex larger than that of the isolated benzene molecule?." Polish Journal of Chemistry 81 (2007): 783-797.

Guell, 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." Journal of Physical Chemistry A 111 (2007): 5253-5258.

Bickelhaupt, F. M.; Solà, M.; Fonseca, C. "Table salt and other alkali metal chloride oligomers: structure, stability, and bonding ." Inorganic Chemistry 46 (2007): 5411-5418.

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 (2007): 773-783.

Cioslowski, J.; Matito, E.; Solà, M. "Properties of Aromaticity Indices Based on the One-Electron Density Matrix." Journal of Physical Chemistry A 111 (2007): 6521-6525.

Poater, J.; Visser, R.;Solà, M.; Bickelhaupt, F. M. "Polycyclic benzenoids. Why kinked is more stable than straight." Journal of Organic Chemistry 72 (2007): 1134-1142.

Güell, M.; Matito, E.; Luis, J.M.; Poater, J.; Solà, M. "Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)." Journal of Physical Chemistry A 110 (2006): 11569-11574.

Ribas, X.; Xifra, R.; Parella, T.; Poater, A.; Solà, M.; Llobet A. "Regiospecific C-H Activation: Reversible H/D Exchange Promoted by Cu(I) Complexes with Triazamacrocyclic Ligands." Angewandte Chemie International Edition 45 (2006): 2941-2944.

Martín, N.; Altable, M.; Filippone, S.; Martín-Domenech, A.; Güell, M.; Solà, M. "Unprecedented Thermal [2+2] Intramolecular Cyclization of Fuller-1,6-enynes." Angewandte Chemie International Edition 45 (2006): 1439-1442.

Bickelhaupt, F.M.; Solà, M.; Fonseca Guerra, C. "Structure and bonding of methylalkalimetal molecules." Journal of Molecular Modeling 12 (2006): 563-568.

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)]." Journal of Chemical Physics 125 (2006): 059901/1-059901/1.

Palusiak, M.; Simon, S.; Solà, M. "Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl ketones." Journal of Organic Chemistry 71 (2006): 5241-5248.

Blancafort, L.; Solà, M. "Pseudo-Jahn-Teller Effect as the Origin of the Exalted Frequency of the b_2u Kekulé Mode in the 1¹B_2u Excited State of Benzene." Journal of Physical Chemistry A 110 (2006): 11219-11222.

Osuna, S.; Poater, J.; Bofill, J. M.; Alemany, P.; Solà, M. "Are Nucleus-Independent (NICS) and ¹H NMR Chemical Shifts Good Indicators of Aromaticity in &p.-Stacked Polyfluorenes?." Chemical Physics Letters 428 (2006): 191-195.

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 (2006): 10520-10529.

Costas, M.; Ribas, X.; Poater, A.; Balvuena, J.M.; Xifra, R.; Company, A.; Duran, M.; Solà, M.; Llobet, A.; Corbella, M.; Usón, M.A.; 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 (2006): 3569-3581.

Jimenez Halla, J.O.C.; 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 (2006): 4359-4366.

Altable, M.; Filippone, S.; Martín, A.; Guell, M.; Solà, M.; Martín, N. "Intramolecular ene reaction of 1,6-fullerenynes: a new synthesis of allenes." Organic Letters 8 (2006): 5959-5962.

Poater, J.; Solà, M.; Bickelhaupt, F.M. "Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace." Anales de Quimica : Revista de la Real Sociedad Española de Química 102 (2006): 36-36.

Huertas, O.; Poater, J.; Fuentes-Cabrera, M.; Orozco, M.; Solà, M.; Luque, F. J. "Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives." Journal of Physical Chemistry A 110 (2006): 12249-12258.

Poater, J.; Bofill, J.M.; Alemany, P.; Solà, M. "Role of electron density and magnetic couplings on the NICS profiles of [2.2]paracyclophane and related species." Journal of Organic Chemistry 71 (2006): 1700-1702.

Matito, E.; Poater, J.; Bickelhaupt, F. M.; Solà, M. "Bonding in Methylalkalimetal Oligomers (CH₃M)_n (M = Li – K; n = 1, 4). Agreement and Divergences Between AIM and ELF Analyses." Journal of Physical Chemistry B 110 (2006): 7189-7198.

Poater, A.; Moradell, S.; Pinilla, E.; Poater, J.; Solà, M.; Martínez, M.A.; Llobet, A. "A Trinuclear Pt(II) Compound with short Pt-Pt-Pt contacts. An analysis of the influence of &p.-&p. stacking interactions on the strength and length of the Pt-Pt bond." Dalton Transactions (2006): 1188-1196.

Bickelhaupt, F.M.; Solà, M.; Fonseca Guerra, C. "Covalence 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 (2006): 965-980.

Company, A.; Guell, M.; Popa, D.; Benet, J.; Parella, T.; Fontrodona, X.; Llobet, A.; Solà, M.; Ribas, X.; Luis, J. M.; Costas, M. "Redox-controlled molecular flipper based on a chiral cu complex." Inorganic Chemistry 45 (2006): 9643-9645.

Company, A.; Lamata, D.; Poater, A.; Solà, M.; Rybak-Akimova, E.; Que, L.; Fontrodona, X.; Parella, T.; Llobet, A.; Costas, M. "O₂ chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergestic effects on O₂ binding." Inorganic Chemistry 45 (2006): 5239-5241.

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." Journal of Physical Chemistry A 110 (2006): 8901-8911.

Matito, E.; Poater, J.; Duran, M.; Solà, M. "Electron Fluctuation in pericyclic and pseudopericyclic reactions.." ChemPhysChem 7 (2006): 111-113.

Poater, J.; Solà, M.; Bickelhaupt, F.M. "Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-in-Molecules Theory, Does Not Exist." Chemistry-A European Journal 12 (2006): 2889-2895.

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 (2006): 1243-1248.

Poater, A.; Duran, M.; Jaque, P.; Toro-Labbé, A.; Solà, M. "Molecular Structure and Bonding of Copper Cluster Monocarbonyls Cu_nCO (n = 1-9)." Journal of Physical Chemistry B 110 (2006): 6526-6536.

Poater, J.; Solà, M.; Bickelhaupt, F.M. "A model of the chemical bond must be rooted in quantum mechanics, and possess predictive power." Chemistry-A European Journal 12 (2006): 2902-2905.

Matito, E.; Silvi, B.; Duran, M.; Solà, M. "Electron Localization Function at Correlated Level." Journal of Chemical Physics 125 (2006): 024301/1-024301/9.

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 C₂-Symmetric Didentate Chiral Phenyl-1,2-bisoxazolinic Ligand.." Chemistry-A European Journal 12 (2006): 2798-2807.

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." Journal of Physical Chemistry A 110 (2006): 5108-5113.

Torrent-Sucarrat, M.; Luis, J.M.; Solà, M. "The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center." Chemistry-A European Journal 11 (2005): 6024-6031.

Torrent-Sucarrat, M.; Luis, J.M.; 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 (2005): 139-148.

Poater, J.; Bofill, J.M.; Alemany, P.; Solà, M. "Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n = 6 - 9)." Journal of Physical Chemistry A 109 (2005): 10629-10632.

Duran, M.; Solà, M.; Besalú, E. "Introduction [Journal of Molecular Structure: THEOCHEM Vol.727, Issues 1-3, 16 August 2005, Page 13]." Journal of Molecular Structure-Theochem 727 (2005): 13-13.

Torrent-Sucarrat, M.; Duran, M.; Luis, J.M.; Solà, M. "Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for nontotally symmetric vibrations to non-&p.-conjugated organic molecules." Journal of Physical Chemistry A 109 (2005): 615-621.

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 (2005): 139-146.

Alvarez, A.; Ochoa, E.; Verdecia, Y.; Suárez, M.; Solà, M.; Martín, N. "Theoretical Study of the Highly Diastereoselective1,3-Dipolar Cycloaddition of 1,4-Dihydropyridine-Containing Azomethine Ylides to [60]Fullerene (Prato's Reaction)." Journal of Organic Chemistry 70 (2005): 3256-3262.

Portella, G.; Poater, J.; Bofill, J.M.; Alemany, P.; Solà, M. "Erratum to 'Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1 - 9)'." Journal of Organic Chemistry 70 (2005): 4560-4560.

Bento, A.P.; Solà, M.; Bickelhaupt, F.M. "Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (S_N2@C) and Silicon (S_N2@Si).." Journal of Computational Chemistry 26 (2005): 1497-1504.

Torrent-Sucarrat, M.; Duran, M.; Luis, J.M.; Solà, M. "Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer." Journal Of Chemical Sciences 117 (2005): 549-554.

Poater, J.; Sodupe, M.; Bertran, J.; Solà, M. "Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu⁺, Ca²⁺ and Cu²⁺)." Molecular Physics 103 (2005): 163-173.

Matito, E.; Poater, J.; Solà, M.; Duran, M.; Salvador, P. "Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders." Journal of Physical Chemistry A 109 (2005): 9904-9910.

de Jong, T.G.; Geerke, D.P.; Diefenbach, A.; Solà, M.; Bickelhaupt,F.M. "Oxidative Addition of the Ethane C–C bond to Pd. An ab Initio Benchmark and DFT Validation Study." Journal of Computational Chemistry 26 (2005): 1006-1020.

Portella, G.; Poater, J.; Solà, M. "Assessment of Clar’s aromatic &p.-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity." Journal of Physical Organic Chemistry 18 (2005): 785-791.

Luis, J.M.; Torrent-Sucarrat, M.; Solà, M.; Bishop, D.M.; Kirtman, B. "Calculation of Franck-Condon factors including anharmonicity: Simulation of the C₂H₄⁺ X²B_3U &13. C₂H₄ X¹A_1g band in the photoelectron spectrum." Journal of Chemical Physics 122 (2005): 184104-184104-13.

Illescas, B.M.; Martín, N.; Poater, J.; Solà, M.; Aguado, G.P.; Ortuño, R.M. "Diastereoselective synthesis of fulleropyrrolidines from suitably functionalized chiral cyclobutanes." Journal of Organic Chemistry 70 (2005): 6929-6932.

Portella, G.; Poater, J.; Bofill, J. M.; Alemany, P.; Solà, M. "Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1 - 9)." Journal of Organic Chemistry 70 (2005): 2509-2521.

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 (2005): 165-171.

Martín, N.; Altable, M.; Filippone, S.; Martín-Domenech, A.; Poater, A.; Solà, M. "Regioselective Intramolecular Pauson-Khand Reaction on C₆₀: An Electrochemical Study and Theoretical Underpinning." Chemistry-A European Journal 11 (2005): 2716-2729.

Xifra, R.; Ribas, X.; Llobet, A.; Poater, A.; Duran, M.; Solà, M.; Stack, T.D.P.; Benet-Buchholz, J.; Donnadieu, B.; Mahía, J.; Parella, T. "Fine tuning electronic properties of highly stable organometallic Cu(III) complexes containing monoanionic macrocyclic ligands." Chemistry-A European Journal 11 (2005): 5146-5156.

Güell, M.; Poater, J.; Luis, J. M.; Mó, O.; Yáñez, M.; Solà, M. "Aromaticity analysis of lithium-cation/&p. complexes of aromatic systems." ChemPhysChem 6 (2005): 2552-2561.

Matito, E.; Solà, M.; Duran, M.; Poater, J. "Comment on 'Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and its Heterosubstituted Analogues'." Journal of Physical Chemistry B 109 (2005): 7591-7593.

Matito, E; Duran,M; Solà, M "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization." Journal of Chemical Physics 122 (2005): 014109-.

Poater, J.; Duran, M.; Solà, M. "Analysis of Electronic Delocalization in Buckminsterfullerene (C₆₀)." International Journal of Quantum Chemistry 98 (2004): 361-366.

Krygowski, T.M.; Ejsmont, K.; Stepien, B.T.; Cyranski, M.K.; Poater, J.; Solà, M. "On the relation between the substituent effect and aromaticity." Journal of Organic Chemistry 69 (2004): 6634-6640.

Torrent-Sucarrat, M.; Luis, J.M.; Duran, M.; Solà, M. "The hardness profile as a tool to detect spurious stationary points in the potential energy surface." Journal of Chemical Physics 120 (2004): 10914-10924.

Poater, J.; García-Cruz, I.; Illas, F.; Solà, M. "Discrepancy between common local aromaticity measures in a series of carbazole derivatives." Physical Chemistry Chemical Physics 6 (2004): 314-318.

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 (2004): 439-446.

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." Journal of Physical Chemistry A 108 (2004): 6072-6078.

de Jong, G.T.; Solà, M.; Visscher, L.; Bickelhaupt, F.M. "Ab initio benchmark study for oxidative addition of CH₄ to Pd. Importance of basis-set flexibility and polarization." Journal of Chemical Physics 121 (2004): 9982-9992.

Torrent-Sucarrat, M.; Solà, M.; Duran, M.; Luis, J.M. "Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules." Journal of Chemical Physics 120 (2004): 6346-6355.

Poater, J.; Solà, M.; Viglione, R.G.; Zanasi, R. "Local aromaticiy of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity.." Journal of Organic Chemistry 69 (2004): 7537-7542.

Cases, M.; Van Lier, G.; Solà, M.; Duran, M.; Geerlings, P. "Ab initio quantum chemical study of the reactivity of C₆₀HR and C₆₀CHR derivatives." Journal of Organic Chemistry 69 (2004): 2374-2380.

Blancafort, L.; Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; 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 (2003): 7337-7339.

Duran, J.; Polo, A.; Real, J.; Benet-Buchholz, J.; Poater, A.; Solà, M. "Stereodiscrimination in Phosphinothiolato Nickel(II) Complexes." European Journal of Inorganic Chemistry (2003): 4147-4151.

Poater, J.; Fradera, X.; Duran, M.; Solà, M. "An Insight into the Local Aromaticities of Polycyclic Aromatic Hydrocarbons and Fullerenes." Chemistry-A European Journal 9 (2003): 1113-1122.

Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Toro-Labbé, A.; Solà, M. "Relations among several nuclear and electronic density functional reactivity indexes." Journal of Chemical Physics 119 (2003): 9393-9400.

Fradera, X.; Cases, M.; Poater, J.; Duran, M.; Solà, M. "Electron pairing analysis of the Fischer-type chromium-carbene complexes (CO)₅Cr=C(X)R (X = H, OH, OCH₃, NH₂, NHCH₃ and R = H, CH₃, CH=CH₂, Ph, C=CH." Chemical Physics 294 (2003): 129-139.

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-A European Journal 9 (2003): 400-406.

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 (2003): 248-255.

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, dynamic properties and reactivity." Inorganic Chemistry 42 (2003): 4456-4468.

Torrent-Sucarrat, M.; Duran, M.; Solà, M. "Global hardness evaluation using simplified models for the hardness Kernel." Journal of Physical Chemistry A 106 (2002): 4632-4638.

Poater, J.; Solà, M.; Duran, M.; Fradera, X. "On 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 107 (2002): 362-371.

Torrent-Sucarrat, M.; Solà, M.; Duran, M.; Luis, J.M.; Kirtman, M. "Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties." Journal of Chemical Physics 116 (2002): 5363-5373.

Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Solà, M. "Are the maximum hardness and minimum polarizability principles always obeyed in non-totally symmetric vibrations?." Journal of Chemical Physics 117 (2002): 10561-10570.

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 (2002): 722-731.

Poater, J.; Solà, M.; Duran, M.; Fradera, X. "Erratum to 'New insights in chemical reactivity by means of electron pairing analysis'." Journal of Physical Chemistry A 106 (2002): 4794-4794.

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 108 (2002): 214-224.

Cases, M.; Frenking, G.; Duran, M.; Solà, M. "Molecular structure and bond characterization of the Fischer-Type Chromium-Carbene Complexes (CO)₅Cr=C(X)R X = H, OH, OCH₃, NH₂, NHCH₃ and R = H, CH₃, CH=CH₂, Ph, and C=CH." Organometallics 21 (2002): 4182-4191.

Mas-Torrent, M.; Molins, M. A.; Pons, M.; Rodríguez-Mias, R.; Solà, M.; Vidal-Gancedo, J.; Veciana, J.; Rovira, C. "Isolation and characterization of four isomers of a C₆₀ Bisadduct with a TTF derivative. Study of their radical ions." Journal of Organic Chemistry 67 (2002): 566-575.

Fradera, X.; Solà, M. "Electron localization and delocalization in open-shell molecules." Journal of Computational Chemistry 23 (2002): 1347-1356.

Torrent-Sucarrat, M.; Luis, J. M.; Duran, M.; Solà, M. "On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations." Journal of the American Chemical Society 123 (2001): 7951-7952.

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 (2001): 1666-1678.

Solà, M. "Principios fundamentales de reactividad química basados en la estructura electrónica de las moléculas." Anales de Quimica International Edition 97 (2001): 12-18.

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 (2001): 12294-12302.

Duran, M.; Fradera, X.; Poater, J.; Solà, M. "New insights in chemical reactivity by means of electron pairing analysis." Journal of Physical Chemistry A 105 (2001): 2052-2063.

Cases, M.; Duran, M.; Mestres, J.; Martin, 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 (2001): 433-442.

Amovilli, C.; Floris, F. M.; Solà, M.; Tomasi, J. "Theoretical study of the proton transfer between water and [FeH(CO)₄]^- in aqueous solution and relevance to the water gas shift reaction catalyzed by iron penta-carbonyl in the condensed phase." Organometallics 20 (2001): 1310-1316.

Cao, Z.; Solà, M.; Xian, H.; Duran, M.; Zhang, Q. "Density functional theory study of the structures and stabilities of CuO₃^- and CuO₃." International Journal of Quantum Chemistry 81 (2001): 162-168.

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." Journal of Physical Chemistry A 105 (2001): 6249-6257.

Forés, M.; Duran, M.; Solà, M.; Adamowicz, L. "Theoretical Characterization of the intramolecular proton transfer in the ground and the lowest-lying excited states of 1-amino-3-propenal: A methodological comparison." Journal of Computational Chemistry 21 (2000): 257-269.

Cases, M.; Duran, M.; Solà, M. "The [2+1] Cycloaddition of Synglet Oxycarbonylnitrenes to C₆₀." Journal of Molecular Modeling 6 (2000): 205-212.

Forés, M.; Duran, M.; Solà, M. "Substituent Effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited state of salicylaldimine." Chemical Physics 260 (2000): 53-64.

Forés, M.; Duran, M.; Solà, M.; Adamowicz, L. "Excited-state intramolecular proton transfer and rotamerism of 2-(2'-hydroxyvinyl)benzimidazole and 2-(2'-hydroxyphenyl)imidazole." Journal of Physical Chemistry A 103 (1999): 4413-4420.

Forés, M.; Duran, M.; Solà, M.; Orozco, M.; Luque, F.J. "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 (1999): 4525-4532.

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 (1999): 8847-8852.

Torrent, M.; Solà, M.; Frenking, G. "Theoretical study of gas-phase reaction of Fe(CO)₅ with OH^- and their relevance for the water-gas shift reaction." Organometallics 18 (1999): 2801-2812.

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 catalyzed by chromyl chloride: A density functional study." Canadian Journal of Chemistry-Revue Canadienne de Chimie 77 (1999): 1476-1491.

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 (1999): 1309-1316.

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 (1998): 1492-1501.

Cao, Z.; Duran, M.; Solà, M. "Low-lying electronic states and molecular structure of Fe₂O₂." Journal of the Chemical Society-Faraday Transactions 94 (1998): 2877-2881.

Pomelli, C.S.; Tomasi, J.; Solà, M. "Theoretical study on the thermodynamics of the elimination of formic acid in the last step of the hidrogenation of CO₂ catalyzed by rhodium complexes in gas phase and supercritical CO₂." Organometallics 17 (1998): 3164-3168.

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 C₆₀." Journal of Organic Chemistry 63 (1998): 7556-7558.

Torrent, M.; Duran, M.; Solà, M. "Novel mechanistic proposal for the Dötz reaction derived from a density functional study: The chromahexatriene route." Chemical Communications (1998): 999-1000.

Mestres, J.; Forés, M.; Solà, M. "Exploring the possibilities of a bimolecular reaction channel for the F₂SS/FSSF rearrangement process." Journal of Molecular Structure-Theochem 455 (1998): 123-129.

Forés, M.; Duran, M.; Solà, M. "Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species." Chemical Physics 234 (1998): 1-19.

Aarnst, M.; Stufkens, D.J.; Solà, M.; Baerends, E.J. "Coordinative behavior of the -CNCN ligand. Experimental and density functional study of spectroscopic properties and bonding in the Cr(CO)₅CNCN complex." Organometallics 16 (1997): 2254-2262.

Torrent, M.; Gili, P.; Duran, M.; Solà, M. "Molybdenum (VI) Dioxodihalides. Agreement with Experiment and Prediction of Unkwown Properties through Density Functional Theory." International Journal of Quantum Chemistry 61 (1997): 405-414.

Martín-Zarza, P.; Gili, P.; Ruiz-Pérez, C.; Rodríguez-Romero, F.V.; Lotter, G.; Arrieta, J.M.; 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 (1997): 53-63.

Cao, Z.; Solà, M.; Duran, M.; Zhang, Q. "A theoretical study of reversible hydration of CO₂ catalyzed by carbonic anhydrase." Chinese Science Bulletin 4 (1997): 1292-1295.

Cao, Z.; Duran, M.; Solà, M. "Low-Lying Electronic States and Molecular Bonding of FeO₂ and FeO₂^-." Chemical Physics Letters 274 (1997): 411-421.

Torrent, M.; Deng, L.Q.; Duran, M.; Solà, M.; Ziegler, T. "Density Functional Study of the [2+2]- and [2+3]- Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxilation of Olefins." Organometallics 16 (1997): 13-19.

Torrent, M.; Duran, M.; Solà, M. "Theoretical study on the ground and excited states of chromyl fluoride (CrO₂F₂)." Scientia gerundensis 23 (1997): 5-16.

Forés, M.; Duran, M.; Solà, M. "A procedure for assessing the quality of a given basis set based on quantum molecular similarity measures." Theoretical Molecular Modeling. Electronic Conf. (1997): 50-56.

Torrent, M.; Duran, M.; Solà, M. "The Parent Diels-Alder Cycloaddition Reaction: A DFT Study of the Concerted and Stepwise Mechanism." Scientia gerundensis 22 (1996): 123-131.

Solà, M.; Duran, M.; Mestres, J. "Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels-Alder Cycloadditions to C₆₀." Journal of the American Chemical Society 118 (1996): 8920-8924.

Solà, M.; Ziegler, T. "Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH₃(O)CCo(CO)₃." Organometallics 15 (1996): 2611-2618.

Solà, M.; Mestres, J.; Oliva, J.M.; 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 (1996): 361-372.

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 (1996): 163-173.

Torrent, M.; Gili, P.; Duran, M.; Solà, M. "Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?." Journal of Chemical Physics 104 (1996): 9499-9510.

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." Journal of Chemical Physics 104 (1996): 636-647.

Mestres, J. ; Duran, M. ; Solà, M. "Theoretical Study of Diels-Alder Cycloadditions of Butadiene to C₇₀. An Insight into the Chemical Reactivity of C₇₀ Compared to C₆₀." Journal of Physical Chemistry A 100 (1996): 7449-7454.

Fradera, X.; Amat, L.; Torrent, M.; Mestres, J.; Constans, P.; Besalú, E.; Martí, J.; Simon, S.; Lobato, M.; Oliva, J.M.; Luis, J.M.; Andrés, J.L.; 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 (1996): 171-183.

Mestres, J.; Solà, M.; Carbó, R.; Luque, F.J.; Orozco, M. "Effect of solvation on the charge distribution of a series of anionic, neutral and cationic species. A quantum molecular similarity study." Journal of Physical Chemistry A 100 (1996): 606-610.

Bickelhaupt, F.M.; Solà, M.; Schleyer, P.v.R. "Theoretical Investigation on the Relative Stability of XSSX and X₂SS isomers (X=F, Cl, H and CH₃)." Journal of Computational Chemistry 16 (1995): 465-477.

Solà, M.; Mestres, J.; Duran, M. "Molecular size and pyramidalization: Two keys for understanding the reactivity of fullerenes." Journal of Physical Chemistry A 99 (1995): 10752-10758.

Solà, M.; Andrés, J.L.; Duran, M.; Lledós, A.; Bertran, J. "Ab initio study of the HCO₃^-/H₂O exchange in the (NH₃)₃Zn^II(HCO₃^-) Complex." Theoretica Chimica Acta 91 (1995): 333-351.

Mestres, J.; Solà, M.; Carbó, R. "First-order molecular descriptors for molecular steric similarity." Scientia gerundensis 21 (1995): 165-173.

Solà, M.; Ventura, M.; Segura, C.; Duran, M. "AM1 Study of substituent effects in a Diels-Alder tandem reaction." Journal of the Chemical Society-Perkin Transactions 2 (1995): 605-608.

Torrent, M.; Solà, M.; Duran, M. "Testing the applicability of density funcional theory to zinc dihalides." Scientia gerundensis 21 (1995): 185-193.

Mestres, J.; Solà, M.; Duran, M.; Carbó, R. "On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: fitting the Electron Density." Journal of Computational Chemistry 15 (1994): 1113-1120.

Ventura, M.; Segura, C.; Solà, M. "A quantum chemical AM1 study of a Diels-Alder and retro-Diels-Alder tandem reaction." Journal of the Chemical Society-Perkin Transactions 2 (1994): 281-284.

Solà, M.; Mestres, J.; Duran, M.; Carbó, R. "Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhidrase (M(II)CA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)." Journal of Chemical Information and Computer Sciences 34 (1994): 1047-1053.

Solà, M.; Duran, M. "El zinc y los enzimas: importancia y estudio mediante modelos." Química e Industria 42 (1994): 24-28.

Solà, M.; Mestres, J.; Martí, J.; Duran, M. "An AM1 study of the reactivity of Buckminsterfullerene in a Diels-Alder model reaction." Chemical Physics Letters 231 (1994): 325-330.

Solà, M.; Mestres, J.; Carbó, R.; Duran, M. "Use of Ab Initio Quantum Similarity Measures as an Interpretative Tool for the study of Chemical Reactions." Journal of the American Chemical Society 116 (1994): 5909-5915.

Solà, M.; Carbonell, E.; Lledós, A.; Duran, M.; Bertrán, J. "Ab initio study of the effect of external perturbations in the dissociation of CH₃Cl." Journal of Molecular Structure-Theochem 255 (1992): 283-296.

Solà, M.; Duran, M.; Lledós A.; Bertrán, J. "Proton Transfer in the Water Dimer Catalyzed by Doubly Charged Cations (Be, Mg, Zn). An Ab Initio Study." Theoretica Chimica Acta 81 (1992): 303-318.

Solà, M.; Balcells, M.; Duran, M.; Lledós, A.; Bertrán, J. "Valence Bond Calculations on ZnO and HgO using integrals computed through the semiempirical AM1 method." International Journal of Quantum Chemistry 44 (1992): 887-895.

Solà, M.; Lledós, A.; Duran, M.; Bertrán, 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 (1992): 869-877.

Solà, M.; Lledós, A.; Duran, M.; Bertrán, J.; Abboud, J.L. "Analysis of solvent effects on the Menshutkin reaction." Journal of the American Chemical Society 113 (1991): 2873-2879.

Solà, M.; Lledós, A.; Duran, M.; Bertrán, J. "Anion Binding and Pentacoordination in Zinc (II) complexes." Inorganic Chemistry 30 (1991): 2523-2527.

Solà, M.; Lledós, A.; Duran, M.; Bertrán, J. "Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules." International Journal of Quantum Chemistry 40 (1991): 511-525.

Solà, M.; Gonzalez, C.; Tonachini, G.; Schlegel, H.B. "Gradient optimization of polarization exponents in ab initio MO calculations on H₂SO&12.HSOH and CH₃SH&12.CH₂SH₂." Theoretica Chimica Acta 77 (1990): 281-287.

Solà, M.; Duran, M.; Lledós, A.; Bertrán, J.; Ventura, O.N. "Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes." Journal of Computational Chemistry 11 (1990): 170-180.

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