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  1. Diels–Alder and Retro-Diels–Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability, Garcia-Borràs, M.; Luis, J.M.; Swart, M.; Solà, M., Chem. Eur. J. 19 (2013) 4468 – 4479   Abstract PDF
  2. Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity, Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J.M.; Solà, M., Chem. Commun. 49 (2013) 1220-1222   Abstract PDF
  3. An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions, Poater, J.; Swart, J.; Solà, M., J. Mex. Chem. Soc. 56(3) (2012) 311-315   Abstract PDF
  4. Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS, Parera, M.; Dachs, A.; Solà, M.; Pla-Quintana, A.; Roglans, A., Chem. Eur. J. 18 (2012) 13097 – 13107   Abstract PDF
  5. Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides, Garcia-Borras, M.; Solà, M.; Luis, J.M.; Kirtman, B., J. Chem. Theory Comput. 8 (2012) 2688-2697   Abstract PDF
  6. Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster, Osuna, S.; Valencia, R.; Rodríguez-Fortea, A.; Swart, M.; Solà, M.; Poblet, J.M., Chem. Eur. J. 18 (2012) 8944 – 8956   Abstract PDF
  7. Molecular structures of M2N2 2- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm, Islas, R.; Poater, J.; Matito, E.; Solà, M., Phys. Chem. Chem. Phys. 14 (2012) 14850–14859   Abstract PDF
  8. On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors, Núñez-Zarur, F.; Poater, J.; Rodríguez Santiago, L.; Solans Monfort, X.; Solà, M.; Sodupe, M., Comput. Theor. Chem., 996 (2012) 57–67   Abstract PDF
  9. Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bonds, Osuna, S.; Rodríguez-Fortea, A.; Poblet, J.M.; Solà, M.; Swart, M., Chem. Commun. 48 (2012) 2486–2488   Abstract PDF
  10. Properties of poly(3-halidethiophene)s, Casanovas, J.; Aradilla, D.; Poater, J.; Solà, M.; Estrany, F.; Alemán, C., Phys. Chem. Chem. Phys., 14 (2012) 10050–10062   Abstract PDF
  11. The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity, García, M.; Osuna, S.; Luis, J.M.; Swart, M.; Solà, M., Chem. Eur. J. 18 (2012) 7141 – 7154   Abstract PDF
  12. The linear response kernel of conceptual DFT as a measure of aromaticity, Sablon, N.; De Proft, F.; Solà, M.; Geerlings, P., Phys. Chem. Chem. Phys. 14 (2012) 3960–3967   Abstract PDF
  13. A Dissected Ring Current Model for Assessing Magnetic Aromaticity: A General Approach for both Organic and Inorganic Rings, Foroutan-Nejad, C.; Shahbazian, S.; Feixas, F.; Rashidi-Ranjbar, P.; Solà, M., J. Comput. Chem., 32 (2011) 2422–2431.   Abstract PDF
  14. A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory, Solomon, S.A.; Bickelhaupt, F.M.; Layfield, R.A.; Nilsson, M; Poater, J.; Solà, M., Chem. Commun. 47 (2011) 6162-6164   Abstract PDF
  15. A multi-scale approach to spin crossover in Fe(II) compounds, Swart, M.; Güell, M.; Solà, M., Phys. Chem. Chem. Phys. 13 (2011) 10449-10456   Abstract PDF
  16. Ab Initio Design of Chelating Ligands Relevant to Alzheimer’s Disease: Influence of Metalloaromaticity, Rimola, A.; Alí-Torres, J.; Rodríguez-Rodríguez, C.; González-Duarte, P.; Poater, J.; Matito, E.; Solà, M.; Sodupe, M., J. Phys. Chem. A, 115 (2011) 12659-12666   Abstract PDF
  17. All-metal aromatic clusters M4 2- (M = B, Al, and Ga). Are p-electrons distortive or not?, Poater, J.; Feixas, F.; Bickelhaupt, F.M.; Solà, M., Phys. Chem. Chem. Phys., 13 (2011) 20673-20681   Abstract PDF
  18. An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach, El-Hamdi, M., Tiznado, W.; Poater, J., Solà, M., J. Org. Chem., 76 (2011) 8913-8921   Abstract PDF
  19. Analysis of the Effects of N-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles, Curutchet, C.; Poater, J.; Solà, M.; Elguero, J., J. Phys. Chem. A 115 (2011) 8571–8577   Abstract PDF
  20. Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character, Feixas, F.; Matito, E.; Duran, M.; Poater, J.; Solà, M., Theor Chem Acc 128 (2011) 419–431   Abstract PDF
  21. DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3H-1,2-Dithiole-3-thione Derivatives, Andrada, D.M.; Granados, A.M.; Solà, M.; Fernández, I., Organometallics 30 (2011) 466–476   Abstract PDF
  22. Diez años del programa ICREA, Cañete, J.F.; Salvador, P.; Solà, M., AnQuím. 107 (2011) 112-113   Abstract PDF
  23. Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes, Osuna, S.; Swart, M.; Solà, M., J. Phys. Chem. A. 115 (2011) 3491-3496   Abstract PDF
  24. Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds, Feixas, F.; Vandenbusche, J.; Bultink, P.; Matito, E., Solà, M., Phys. Chem. Chem. Phys., 13 (2011) 20690-20703   Abstract PDF
  25. Inter- and Intramolecular Dispersion Interactions, Swart, M.; Solà, M.; Bickelhaupt, M., J. Comput. Chem. 32 (2011) 1117–1127   Abstract PDF
  26. Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by Rh(I): Experimental and Theoretical Mechanistic Studies, Dachs, A.; Pla-Quintana, A.; Parella, T.; Solà, M.; Roglans, A., Chem. Eur. J. 17 (2011) 14493 – 14507   Abstract PDF
  27. Measuring electron sharing between atoms in first-principle simulations, La Penna, G.; Furlan, S.; Solà, M., Theor Chem Acc 130 (2011) 27-36   Abstract PDF
  28. Nuclear Shieldings with the SSB-D Functional, Armangué, Ll.; Solà, M.; Swart, M., J. Phys. Chem. A 115 (2011) 1250–1256   Abstract PDF
  29. Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a CuI /CuIII Catalytic Cycle, Casitas, A.; Canta, M.; Solà, M.; Costas, M.; Ribas, X., J. Am. Chem. Soc., 133 (2011) 19386-19392   Abstract PDF
  30. On the performance of 3D-space based atoms in molecules methods for electronic delocalization aromaticity indices, Heyndrickx, W.; Salvador, P.; Bultinck, P.; Solà, M.; Matito, E., J. Comput. Chem., 32 (2011) 386-395   Abstract PDF
  31. Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + 1/2) rule, Poater, J.; Solà, M., Chem. Commun., 47 (2011) 11647-11649   Abstract PDF
  32. Organomagnesium clusters: Structure, stability, and bonding in archetypal models, Jiménez-Halla, J.O.C.; Bickelhaupt, F.M.; Solà, M., J. Organomet. Chem., 696 (2011) 4104-4111   Abstract PDF
  33. RhCl(PPh3)3-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism, Dachs, A.; Roglans, A.; Solà, M., Organometallics, 30 (2011) 3151–3159.   Abstract PDF
  34. Routes of p-Electron Delocalization in 4-Substituted-1,2-benzoquinones, Szatyzowicz, H.; Krygowski, T.M.; Palusiak, M.; Poater, J.; Solà, M., J. Org. Chem. 76 (2011) 550–556   Abstract PDF
  35. The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective, Osuna, S.; Swart, M.; Solà, M., M.V. Putz (ed.), Carbon Bonding and Structures: Advances in Physics and Chemistry   Abstract PDF
  36. The reactivity of endohedral fullerenes. What can be learnt from computational studies?, Osuna, S.; Swart, M.; Solà, M., Phys. Chem. Chem. Phys., 13 (2011) 3585–3603   Abstract PDF
  37. Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones, Zborowski, K.K.; Solà, M.; Poater, J.; Proniewicz, J. Phys. Org. Chem. 24 (2011) 499–506   Abstract PDF
  38. Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures, Feixas, F.; Matito, E.; Poater, J.; Solà, M., J. Phys. Chem. A, 115 (2011) 13104-13113   Abstract PDF
  39. A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity, Solà, M.; Feixas, F.; Jiménez-Halla, C.; Matito, E.; Poater, J, Symmetry, 2 (2010) 1156-1179   Abstract PDF
  40. A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity, Feixas, F.; Jimenez-Halla, J.O.C.; Matito, E.; Poater, J.; Solà, M., J. Chem. Theory Comput. 6 , 4 (2010) 1118-1130   Abstract PDF
  41. Accurate description of spin states and its implications for catalysis, Swart, M.; Güell, M.; Solà, M., Book chapter in "Quantum Biochemistry: Electronic structure and biological activity"; Matta, C.F. (Ed.); Wiley, (2010) Vol. 2, Ch. 19, p. 551-583   Abstract PDF
  42. Aromaticity and Quasi-Aromaticity in Polycyclic Aromatic Derivatives of Ortho-Hydroxybenzaldehyde Acting as Ligands in Co(II) Complexes, Palusiak, M.; Simon, S.; Solà, M., cience and Supercomputing in Europe. Research highlights, S. Monfardini, Ed., Cineca Consorzio Interuniversitario, Bologna, (2009) pp. 21   Abstract PDF
  43. Computational methods to predict the reactivity of nanoparticles through structure–property relationships, Poater, A.; Gallegos, A.; Solà, M.; Cavallo, L.; Worth, A.P., Expert Opin. Drug Deliv. 7 , 3 (2010) 295-305   Abstract PDF
  44. Constraining Optimized Exchange, Swart, M.; Solà, M.; Bickelhaupt, M., Handbook of Computational Chemistry Research Ed. C.T.Collett and C.D. Robson, (2010) pp. 97-125   Abstract PDF
  45. Corrigendum (Correcció article 677), Osuna, S.; Swart, M.; Solà, M., Chem.-A Eur. J. 16 (2010) 3871–3878   Abstract PDF
  46. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy, Swart, M; Solà, M.; Bickelhaupt, F.M., J. Chem. Theory Comput. 2010, 6, 3145-3152   Abstract PDF
  47. Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson's Catalyst, RhCl(PPh3)(3), Dachs, A.; Osuna, S.; Roglans A.; Solà, M., Organometallics, 29 , 3 (2010) 562-569   Abstract PDF
  48. Electron Delocalization in Large Assemblies with Metal-Metal Bonds, Penna, G.; Solà, M., Science and Supercomputing in Europe. Research highlights, S. Monfardini, Ed., Cineca Consorzio Interuniversitario, Bologna, (2009) pp. 19   Abstract PDF
  49. Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes, Gonzalez, I.; Pla-Quintana, A.; Roglans, A.; Dachs, A.; Solà, M.; Parella, T.; Farjas, J.; Roura, P.; Lloveras, V.; Vidal-Gancedo, J., Chem. Comm. 46 , 17 (2010) 2944-2946   Abstract PDF
  50. Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects, Poater, J.; Casanovas, J.; Solà, M.; Aleman, C., J. Phys. Chem. A, 114 , 2 (2010) 1023-1028   Abstract PDF
  51. Facile C-H bond cleavage via a proton-coupled electron transfer involving an agostic C-H•••CuII interaction, 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., J. Am. Chem. Soc., 132 (2010) 12299–12306   Abstract PDF
  52. Influence of the confinement on the hydrogen bond energy. The case of the FH...NCH dimer, Jablonski, M; Solà, M., J. Phys. Chem. A, 114 (2010) 10253-10260   Abstract PDF
  53. Mechanism of the aminolysis of Fischer alkoxy and thiocarbene complexes: A DFT study, Andrada, D.M.; Jiménez-Halla, J.O.C.; Solà, M., J. Org. Chem., 75 (2010) 5821-5836   Abstract PDF
  54. Molecular mechanism of acid-triggered aryl-halide cross-coupling reaction via reductive elimination in well-defined aryl-CuIII-halide species., Casitas, A., Poater, A., Solà, M., Stahl, S.S., Costas, M., Ribas, X., Dalton Trans., 39 (2010) 10458-10463.   Abstract PDF
  55. Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF, Islas, R.; Martinez-Guajardo, G.; Jimenez-Halla, J.O.C.; Solà, M.; Merino, G., J. Chem. Theory Comput. 6 , 4 (2010) 1131-1135   Abstract PDF
  56. On the Distortive Character of pi-Electrons in All-Metal Aromatic (Al4)2- Cluster, Solà, M.; Poater, J.; Bickelhaupt, M., cience and Supercomputing in Europe. Research highlights, S. Monfardini, Ed., Cineca Consorzio Interuniversitario, Bologna, (2009) pp. 25   Abstract PDF
  57. On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation, Osuna, S.; Swart M.; Solà, M., Chem.-A Eur.J. 16 , 10 (2010) 3207-3214   Abstract PDF
  58. Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of Huckel's 4n + 2 rule., Feixas, F.; Matito, E.; Solà, M.; Poater, J., Phys. Chem. Chem. Phys. 12 , 26 (2010) 7126-7137   Abstract PDF
  59. Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination, Osuna, S.; Torrent-Sucarrat, M.; Solà, M.; Geerlings, P.; Ewels, C.P.; Van Lier, G., J. Phys. Chem. C 114 , 8 (2010) 3340-3345   Abstract PDF
  60. Solvent Effects on Elementary Chemical Reactions: Competition Between SN2 and E2 Reactions, Bickelhaupt, M.; Solà, M.; Swart, M., Science and Supercomputing in Europe. Research highlights, S. Monfardini, Ed., Cineca Consorzio Interuniversitario, Bologna, (2009) pp. 4   Abstract PDF
  61. Spin-state splittings of iron(II) complexes with trispyrazolyl ligands, Güell, M.; Solà, M.; Swart, M., Polyhedron, 29 , 1 (2010) 84-93   Abstract PDF
  62. Spin-State-Corrected Gaussian-Type Orbital Basis Sets, Swart, M.; Güell M.; Luis, J.M.; Solà, M., J. Phys. Chem. A, 114 , 26 (2010) 7191-7197   Abstract PDF
  63. The Electron Localization Function at the Correlated Level: A Natural Orbital Formulation, Feixas, F; Matito, E; Solà, M; Duran, M; Silvi, B., J. Chem. Theory Comput., 6 (2010) 2736-2742   Abstract PDF
  64. A new all-round density functional based on spin states and S(N)2 barriers, Swart, M.; Solà, M.; Bickelhaupt, F.M., J. Chem. Phys. 131 , 9 (2009) 094103   Abstract PDF
  65. Alkali Metal Complexes of Silyl-Substituted ansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry, Sulway, S.A.; Girshfeld, R.; Solomon, S.A.; Muryn, C.A.; Poater, J.; Sola, M.; Bickelhaupt, F.M.; Layfield, R.A., Eur. J. Inorg. Chem. 27 (2009) 4157-4167   Abstract PDF
  66. Aromaticity and Chemical Reactivity, Matito, E.; Poater, J.; Solà, M.; Schleyer, P.v.R., Chemical Reactivity Theory, P. K. Chattaraj, Ed., Taylor and Francis/CRC Press, Boca Ratón, 2009, pp. 419-438   Abstract PDF
  67. Chemical bonding and aromaticity in metalloporphyrins(1,2), Feixas, F.; Solà, M.; Swart, M., Can. J. Chem. 87 , 7 (2009) 1063-1073   Abstract PDF
  68. Competitive Retro-Cycloaddition Reaction in Fullerene Dimers Connected through Pyrrolidinopyrazolino Rings, Delgado, J.L.; Osuna, S.; Bouit, P.A.; Martinez-Alvarez, R.; Espildora, E.; Sola, M.; Martin, N., J. Org. Chem. 74 , 21 (2009) 8174-8180   Abstract PDF
  69. Diels-Alder Reaction between Cyclopentadiene and C-60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes, Osuna, S.; Morera, J.;Cases, M.; Morokuma, K.; Solà, M, J. Phys. Chem. A, 113 , 35 (2009) 9721-9726   Abstract PDF
  70. Dotz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes, Jimenez-Halla, J.O.C.; Solà, M., Chem.-A Eur. J. 15 , 45 (2009) 12503-12520   Abstract PDF
  71. Excess charge delocalization in organic and biological molecules: some theoretical notions, Blancafort, L.; Duran, M.; Poater, J.; Salvador, P.; Simon, S.; Solà, M.; Voityuk, A.A., Theor. Chem. Accounts, 123 (2009) 29-40   Abstract PDF
  72. H-Bond-Assisted Regioselective (cis-1) Intramolecular Nucleophilic Addition of the Hydroxyl Group to [60]Fullerene, Izquierdo, M.; Osuna, S.; Filippone, S.; Martín-Domenech, A.; Solà, M.; Martín, N., J. Org. Chem., 74 , 4 (2009) 1480-1487   Abstract PDF
  73. Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation, Osuna, S; Swart, M; Baerends, E.J.; Bickelhaupt, F.M.; Solà, M., ChemPhysChem, 10 , 17 (2009) 2955-2965   Abstract PDF
  74. Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes, Palusiak, M; Simon, S; Solà, M, J. Org. Chem. 74 , 5 (2009) 2059-2066   Abstract PDF
  75. Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes, Osuna, S.; Torrent-Sucarrat, M.; Ewels, C.P.; Solà, M.; Geerlings, P.; Van Lier, G., J. Nanosci. Nanotechno. 9 , 10 (2009) 6078-6083   Abstract PDF
  76. Metales, disolventes, proteínas: la importancia del entorno químico, Swart, M.; Solà, M.; Osuna, S.; Poater, J., LifeSciencesLab, 5 (2009) 50-53   Abstract PDF
  77. Modeling the Structure-Property Relationships of Nanoneedles: A Journey Toward Nanomedicine, Poater, A.; Gallegos, A.; Carbó-Dorca, R.; Poater, J.; Solà, M.; Cavallo, L.; Worth, A. P., J Comput Chem 30 , 2 (2009) 275–284   Abstract PDF
  78. On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C-60, Izquierdo, M.; Osuna, S.; Filippone, S.; Martin-Domenech, A.; Solà, M.; Martin, N., Eur. J. Org. Chem. 35 (2009) 6231-6238   Abstract PDF
  79. Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C-60 and Ng(2)@C-60 (Ng = He-Xe), Osuna, S.; Swart, M.; Solà, M., Chem.-A Eur. J. 15 , 47 (2009) 13111-13123   Abstract PDF
  80. Regioselective Intramolecular Nucleophilic Addition of Alcohols to C-60: One-Step Formation of a cis-1 Bicyclic-Fused Fullerene, Izquierdo, M.; Osuna, S.; Filippone, S.; Martin-Domenech, A.; Solà, M.; Martin, N., J. Org. Chem. 74 , 16 (2009) 6253-6259   Abstract PDF
  81. Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies, Dachs, A.; Torrent, A.; Roglans, A.; Parella, T.; Osuna, S.; Solà, M., Chem.-A Eur.J. 15 , 21 (2009) 5289-5300   Abstract PDF
  82. Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange, Güell, M.; Luis, J.M.; Rodríguez-Santiago, L.; Sodupe M.; Solà, M., J. Phys. Chem. A 113 , 7 (2009) 1308-1317   Abstract PDF
  83. Switching between OPTX and PBE exchange functionals, Swart, M.; Solà, M.; Bickelhaupt, F.M., J. Comp. Meth. Sci. Engin. 9 (2009) 69-77   Abstract PDF
  84. The Diels-Alder reaction on endohedral Y3N@C78: The importance of the fullerene strain energy, Osuna, S.; Swart, M.; Solà, M., J. Am. Chem. Soc. 131 , 1 (2009) 129-139   Abstract PDF
  85. The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints., Matito, E.; Solà, M., Coord. Chem. Rev., 253 (2009) 647-665   Abstract PDF
  86. Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N’-dimethylethylendiamine)(2)(2+) complex., Güell, M.; Luis, J. M.; Solà, M.; Siegbahn, E. M., J. Biol. Inorg. Chem., 14 , 2 (2009) 229-242   Abstract PDF
  87. Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo–copper(II) complex, Güell, M.; Luis, J. M.; Siegbahn, E. M.; Solà, M., J. Biol. Inorg. Chem. 14 , 2 (2009) 273–285   Abstract PDF
  88. Tuning Aromaticity in Trigonal Alkaline Earth Metal Clusters and Their Alkali Metal Salts, Jimenez-Halla, J.O.C.; Matito, E.; Blancafort, L.; Robles, J.; Solà, M., J. Comput. Chem. 30 , 16 (2009) 2764-2776   Abstract PDF
  89. Accurate spin state energies for 1st row transition metal compounds., Swart, M.; Güell, M.; Luis, J. M.; Solà, M., Proceedings of the EUROBIC9 - 9th European Biological Inorganic Chemistry Conference, Medimond: Bologna, 2008, p. 77-82.   Abstract PDF
  90. Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other?, Poater, J.; Dannenberg, J.J.; Solà, M.; Bickelhaupt, F.M., Int. J. Chem. Mod., 1 (2008) 63-78   Abstract PDF
  91. Chemical Reactivity of D3h C78 (Metallo)Fullerene:Regioselectivity Changes Induced by Sc3N Encapsulation, Osuna, S.; Swart, M.; Campanera, J.M.; Poblet, J.M.; Solà, M., J. Am. Chem. Soc. 130 (2008) 6202-6214   Abstract PDF
  92. Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate, Jiménez-Halla, J.O.C.; Robles, J.; Solà, M., J. Phys. Chem. A 112 (2008) 1202-1213   Abstract PDF
  93. Coordination of bis(tricarbonylchromium) Complexes to Small Polycyclic Aromatic Hydrocarbons: Structure, Relative Stabilities, and Bonding., Jiménez-Halla, J. O. C.; Robles, J.; Solà, M., Chem. Phys. Lett. 465 (2008) 181-189   Abstract PDF
  94. E2 and SN2 Reactions of X- + CH3CH2X (X=F,Cl). An Ab Initio and DFT Benchmark Study., Bento, A.P.; Solà, M.; Bickelhaupt, F.M., J. Chem. Theory Comput. 4 (2008) 929-940   Abstract PDF
  95. Erratum to "Coordination and Haptotropic Migration of Cr(CO)3 in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate", Jiménez-Halla,J. O. C.; Robles, J.; Solà, M., J. Phys. Chem. A 112 (2008) 7310-7310     PDF
  96. Importance of the Basis Set for the Spin-State Energetics of Iron Complexes, Güell, M.; Luis, J.M.; Sola, M.; Swart, M., J. Phys. Chem. A 112 (2008) 6384–6391   Abstract PDF
  97. Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons, Jiménez-Halla, J. O. C.; Robles, J.; Solà, M., Organometallics 27 (2008) 5230-5240   Abstract PDF
  98. Mechanistic theoretical insight of Ru(II) catalysts with a meridional–facial bpea fashion competition, Poater, A.; Mola, J.; Gallegos, A.; Romero, I.; Rodríguez, M.; Llobet, A.; Solà, M., Chem. Phys. Lett. 458 (2008) 200–204   Abstract PDF
  99. New Ruthenium(II) Complexes with Enantiomerically Pure Bis- and Tris(pinene)-Fused Tridentate Ligands. Synthesis, Characterization and Stereoisomeric Analysis., Sala, X.; Romero, I.; Rodríguez, M.; Poater, A.; Llobet, A.; von Zelewsky, A.; Parella, T.; Fontrodona, X.; Solà, M., Inorg. Chem., 47 (2008) 8016-8024   Abstract PDF
  100. On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro-Prato Reaction), Filippone, S.; Izquierdo Barroso, M.; Martín-Domenech, A.; Osuna, S.; Solà, M.; Martín, N., Chem. Eur. J., 14 (2008) 5198-5206   Abstract PDF
  101. On the Performance of Some Aromaticity Indices: A Critical Assessment Using a Test Set, Feixas, F.; Matito, E.; Poater, J.; Solà, M., J. Comput. Chem. 29 (2008) 1543-1554   Abstract PDF
  102. The Hardness Kernel as the Basis for Global and Local Reactivity Indices, Torrent-Sucarrat, M.; Salvador, P.; Solà, M.; Geerlings, P., J. Comput. Chem. 29 (2008) 1064-1072   Abstract PDF
  103. A Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes, Güell, M.; Martín, N.; Altable, M.; Filippone, S.; Martín-Domenech, A.; Solà, M., J. Phys. Chem. A 111 (2007) 5253-5258   Abstract PDF
  104. Aromaticity Analyses by Means of the Quantum Theory of Atoms in Molecules, Matito, E.; Poater, J.; Solà, M., Recent Advances in the Quantum Theory of Atoms in Molecules; R. J. Boyd and C. F. Matta, Eds., Wiley-VCH, Weinheim, 2007, pp. 399-423   Abstract PDF
  105. Aromaticity Changes Along the Reaction Coordinate Connecting the Cyclobutadiene Dimer to Cubane and the Benzene Dimer to Hexaprismane, Alonso, M.; Poater, J.; Solà, M., Struct. Chem. 18 (2007) 773-783   Abstract PDF
  106. Aromaticity of distorted benzene rings. Exploring the validity of different indicators of aromaticity, Feixas, F.; Matito, E.; Poater, J.; Solà, M., J. Phys. Chem. A. 111 (2007) 4513-4521   Abstract PDF
  107. Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers, Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra, C., J. Comput. Chem. 28 (2007) 238-250   Abstract PDF
  108. Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity, Poater, J.; Bickelhaupt, F.M.; Solà, M., J. Phys. Chem. A 111 (2007) 5063-5070   Abstract PDF
  109. Electron Delocalization and Aromaticity Measures within the Hückel Molecular Orbital Method, Matito, E.; Feixas, F.; Solà, M., J. Mol. Struct. Theochem 811 (2007) 3–11   Abstract PDF
  110. Electron sharing Indexes at the Correlated Level. Application to Aromaticity Measures, Matito, E.; Solà, M.; Salvador, P.; Duran, M., Faraday Discuss. 135 (2007) 325-345   Abstract PDF
  111. Electronic Structure and Reactivity of Aromatic Metal Clusters, González, P.; Poater, J.; Merino, G.; Heine, T.; Solà,M.; Robles, J., Theoretical Aspects of Chemical Reactivity, Theoretical and Computational Chemistry Series; vol. 19, A. Toro-Labbé, Ed., Elsevier, Amsterdam (2007) 203-218.   Abstract PDF
  112. Energy landscapes of bimolecular nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods, Swart, M.; Solà, M.; Bickelhaupt, F.M., J. Comput. Chem 28 (2007) 1551-1560.   Abstract PDF
  113. Fast O2 Binding at Dicopper Complexes Containing Schiff Base Dinucleating Ligands, Company, A.; Gómez, L.; Mas-Ballesté, R.; Korendovych, I.V.; Ribas, X.; Poater, A.; Parella, T.; Fontrodona, X.; Benet-Buchholz, J.; Solà, M.; Que Jr., L.; Rybak-Akimova, E.; Costas, M., Inorg. Chem. 46 (2007) 4997-5012   Abstract PDF
  114. Highly Polar Bonds and the Meaning of Covalency and Ionicity. Structure and Bonding of Alkalimetal Hydride Oligomers, Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra, C., Faraday Discuss., 135 (2007) 451-468   Abstract PDF
  115. Is the aromaticity of the benzene ring in the (eta6-C6H6)Cr(CO)3)Cr(CO)3 complex larger than that of the isolated benzene molecule?, Feixas, F.; Jiménez-Halla, J.O.C.; Matito, E.; Poater, J.; Solà, M., Polish J. Chem. 81 (2007) 783-797.   Abstract PDF
  116. Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and Dmso Ligands, Mola, J.; Romero, I.; Rodríguez, M.; Bozoglian, F.; Poater, A.; Solà, M.; Parella, T.; Benet, J.; Fontrodona, X.; Llobet, A., Inorg. Chem. 46 (2007) 10707-10716   Abstract PDF
  117. New solids based on B12N12 fullerenes, Matxain, J.M.; Eriksson, L.A.; Mercero, J.M.; Lopez, X.; Piris, M.; Ugalde, J.M.; Poater, J.; Matito, E.; Solà, M., J. Phys. Chem. C 111(2007)13354-13360   Abstract PDF
  118. On the Quality of the Hardness Kernel and the Fukui Function to Evaluate the Global Hardness, Torrent-Sucarrat, M.; Salvador, P.; Geerlings, P.; Solà, M., J. Comput. Chem. 28 (2007) 574-583   Abstract PDF
  119. Polycyclic Benzenoids. Why Kinked is More Stable than Straight., Poater,J.; Visser,R.; Solà,M.; Bickelhaupt,F.M., J. Org. Chem. 72 (2007) 1134-1142   Abstract PDF
  120. Properties of Aromaticity Indices Based on the One-Electron Density Matrix, Cioslowski, J.; Matito, E.; Solà, M., J. Phys. Chem. A 111 (2007) 6521-6525   Abstract PDF
  121. Quantum Chemistry Methods:II Density Functional Theory, Solà, M.; Ugalde, J.M., Theoretical and Computational Chemistry: Foundations, Methods and Techniques, J. Andrés and J. Bertran, Eds., Publicacions de la Universitat Jaume I, Castelló de la Plana, (2007) 221-277   Abstract PDF
  122. Table Salt and other Alkalimetal Chloride Oligomers: Structure, Stability and Bonding, Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra, C., Inorg. Chem. 46 (2007) 5411-5418   Abstract PDF
  123. The breakdown of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations, Torrent-Sucarrat, M.; Blancafort, L.; Duran, M.; Luis, J.M.; Solà, M, Theoretical Aspects of Chemical Reactivity, Theoretical and Computational Chemistry Series; vol. 19, A. Toro-Labbé, Ed., Elsevier, Amsterdam (2007) 31-45   Abstract PDF
  124. The Proton Transfer Reaction in Malonaldehyde Derivatives. Substituent Effects and Quasi-Aromaticity of the Proton Bridge, Palusiak, M.; Simon, S.; Solà, M., Chem. Phys. 342 (2007) 43-54   Abstract PDF
  125. A Model of the Chemical Bond Must be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power, Poater,J.; Solà,M.; Bickelhaupt,F.M., Chem. Eur. J 12 (2006) 2902-2905   Abstract PDF
  126. A Novel Exploration of the Hartree-Fock Homolytic Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures, Matito,E.; Duran,M.; Solà,M., J. Chem. Educ. 83 (2006) 1243-1248   Abstract PDF
  127. 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, Poater,A.; Moradell,S.; Pinilla,E.; Poater,J.; Solà,M.; Martínez,M.A.; Llobet,A., Dalton Trans. (2006) 1188-1196   Abstract PDF
  128. Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)., Güell, M.; Matito, E.; Luis, J.M.; Poater, J.; Solà, M., J. Phys. Chem. A 110 (2006) 11569-11574   Abstract PDF
  129. Are Nucleus-Independent (NICS) and 1H NMR Chemical Shifts Good Indicators of Aromaticity in p-Stacked Polyfluorenes?, Osuna,S.; Poater,J.; Bofill,J.M.; Alemany,P.;Solà,M., Chem. Phys. Lett. 428 (2006) 191-195   Abstract PDF
  130. Aromaticity measures from Fuzzy-Atom Bond Orders. The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) indexes, Matito,E.; Salvador,P.; Duran,M.; Solà,M., J. Phys. Chem. A 110 (2006) 5108-5113   Abstract PDF
  131. Atropisomeric Discrimination in New RuII Complexes Containing the C2-Symmetric Didentate Chiral Phenyl-1,2-bisoxazolinic Ligand, Sala,X.; Plantalech,E.; Romero,I.; Rodríguez,M.; Llobet, A.; Poater,A.; Duran,M.; Solà,M.; Jansat,S.; Gómez,M.; Muller,G.; Parella,T.; Stoeckli-Evans,H.; Benet-Buchholz,J., Chem. Eur. J. 12 (2006) 2798 – 2807   Abstract PDF
  132. Bonding in Methylalkalimetal (CH3M)n (M = Li – K; n = 1, 4). Agreement and Divergences between AIM and ELF Analyses, Matito,E.; Poater,J.; Bickelhaupt,F.M.; Solà,M., J. Phys. Chem. B 110 (2006) 7189-7198   Abstract PDF
  133. Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen, Costas,M.; Ribas,X.; Poater,A.; López 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., Inorg. Chem. 45 (2006) 3569-3581   Abstract PDF
  134. Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n (M = Li – Rb, n = 1,4)., Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra, C., J. Chem. Theory Comput. 2 (2006) 965-980   Abstract PDF
  135. Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace, Poater,J.; Solà, M.; Bickelhaupt, F.M., An. Quim. 102 (2006) 36-36   Abstract PDF
  136. Electron fluctuation in pericyclic and pseudopericyclic reactions, Matito,E.; Poater,J.; Duran,M.; Solà,M., ChemPhysChem 7 (2006) 111-113   Abstract PDF
  137. Electron Localization Function at Correlated Level, Matito,E.; Silvi,B.; Duran,M.; Solà,M., J. Chem. Phys.125 (2006) 024301   Abstract PDF
  138. Erratum: "The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization., Matito,E.; Duran,M.; Solà,M., J. Chem. Phys. 125 (2006) 059901   Abstract PDF
  139. Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto derivatives of Cyclohexa-2,5-Dienone and –Dienthione, Torrent-Sucarrat,M.; Solà,M.; Toro-Labbé,A., J. Phys. Chem. A 110 (2006) 8901-8911   Abstract PDF
  140. Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist, Poater,J.; Solà,M.; Bickelhaupt,F.M., Chem. Eur. J. 12 (2006) 2889-2895   Abstract PDF
  141. Interplay between intramolecular resonance-assisted hydrogen bonding and aromaticity in o-hydroxyaryl aldehydes, Palusiak,M; Simon,S.; Solà,M., J. Org. Chem. 71 (2006) 5241-5248   Abstract PDF
  142. Intramolecular Ene Reaction of 1,6-Fullerenynes: A New Synthesis of Allenes, Altable, M.; Filippone, S.; Martín-Domenech, A.; Güell, M.; Solà, M.; Martín, N., Org. Lett. 8 (2006) 5959-5962   Abstract PDF
  143. Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives, Huertas,O.; Poater,J.; Fuentes-Cabrera,M.; Orozco,M.; Solà,M.; Luque,F.J., J. Phys. Chem. A 110 (2006) 12249-12258   Abstract PDF
  144. Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1-9), Poater,A.; Duran,M.; Jaque,P.; Toro-Labbé,A.; Solà,M., J. Phys. Chem. B 110 (2006) 6526-6536   Abstract PDF
  145. New Ru Complexes Containing the N-tridentate “Bpea” and Phosphine Ligands: the Consequences of the Meridional vs. the Facial Geometry, Mola, J.; Romero, I.; Rodríguez,M.; Llobet, A.; Parella,T.; Benet-Buchholz, J.; Poater, A.; Duran, M.; Solà, M., Inorg. Chem. 45 (2006) 10520-10529   Abstract PDF
  146. Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds, Jiménez-Halla, J.O.C.; Matito, E.; Robles, J.; Solà, M., J. Organomet. Chem. 691 (2006) 4359-4366   Abstract PDF
  147. O2 Chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergestic effects on O2 binding., Company,A.; Lamata,D.; Poater,A.; Solà,M.; Rybak-Akimova,E.; Que,L.; Fontrodona,X.; Parella,T.; Llobet,A.; Costas,M., Inorg. Chem. 45 (2006) 5239-5241   Abstract PDF
  148. Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex, Company, A.; Güell, M.; Popa, D.; Benet-Buchholz, J.; Parella, T.; Fontrodona, X.; Llobet, A.; Solà, M.; Ribas, X.; Luis, J.M.; Costas, M., Inorg. Chem. 45 (2006) 9643-9645   Abstract PDF
  149. Regiospecific C-H Activation: Reversible H/D Exchange Promoted by Cu(I) Complexes with Triazamacrocyclic Ligands, Ribas,X.; Xifra,R.; Parella,T.; Poater,A.; Solà,M.; Llobet,A., Angew. Chem. Int. Ed. 45 (2006) 2941-2944   Abstract PDF
  150. Structure and bonding of methylalkalimetal molecules., Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra,C., J. Mol. Model., 12 (2006) 563-568, invited contribution to the special issue dedicated to Prof. P. v. R. Schleyer on the occasion of his 75th birthday   Abstract PDF
  151. The pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b2u Kekulé mode in the 11B2u excited state of benzene, Blancafort, L.; Solà, M., J. Phys. Chem. A 110 (2006) 11219-11222.   Abstract PDF
  152. The role of electron density and magnetic couplings on the NICS profiles of [2.2]paracyclophane and related species., Poater,J.; Bofill,J.M.; Alemany,P.; Solà,M., J. Org. Chem. 71 (2006) 1700-1702   Abstract PDF
  153. Unprecedented Thermal [2+2] Intramolecular Cyclization of Fuller-1,6-enynes, Martín,N.; Altable,M.; Filippone,S.; Martín-Domenech,A.; Güell,M.; Solà,M., Angew. Chem. Int. Ed. Eng. 45 (2006) 1439-1442   Abstract PDF
  154. Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (SN2@C) and Silicon (SN2@Si), Bento,A.P.; Solà,M.; Bickelhaupt,F.M., J. Comput. Chem., 26 (2005) 1497-1504   Abstract PDF
  155. Ab Initio and DFT Modeling of Stereoselective Deamination of Aziridines by Nitrosyl Chloride, Kalaiselvan,A.; Venuvanalingam,P.; Poater,J.; Solà,M., Int. J. Quantum Chem. 102 (2005) 139-146   Abstract PDF
  156. An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity., Matito,E.; Poater,J.; Duran,M.; Solà,M., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 165-171   Abstract PDF
  157. An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases, Torrent-Sucarrat,M.; Luis,J.M.; Duran,M.; Solà,M., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 139-148   Abstract PDF
  158. Aromaticity Analysis of Lithium-Cation/pi Complexes of Aromatic Systems, Güell,M.; Poater,J.; Luis,J.M.; Mó,O.; Yáñez,M.; Solà,M., ChemPhysChem 6 (2005) 2552-2561   Abstract PDF
  159. Assessment of the Clar's aromatic pi-sextet rule by means of PDI, NICS, and HOMA indicators of aromaticity, Portella,G.; Poater,J.; Solà,M., J. Phys. Org. Chem. 18 (2005) 785-791   Abstract PDF
  160. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer, Torrent-Sucarrat,M.; Duran,M.; Luis,J.M.; Solà,M., J. Chem. Sci. 117 (2005) 549-554   Abstract PDF
  161. Calculation of Franck-Condon factors including anharmonicity: Simulation of the C2H4+ X2 B3U < --- C2H4 X1 Ag band in in the photoelectron spectrum, Luis,J.M.; Torrent-Sucarrat,M.; Solà,M.; Bishop,D.M.; Kirtman,B., J. Chem. Phys. 122 (2005)184104   Abstract PDF
  162. Chemical Bonding in Transition Metal Carbene Complexes., Frenking,G.; Solà,M.; Vyboishchikov,S.F., J. Organometallic Chem. 690 (2005) 6178-6204   Abstract PDF
  163. Comment on "Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and its Heterosubstituted Analogues, Matito,E.; Solà,M.; Duran,M.; Poater,J., J. Phys. Chem. B 109 (2005) 7591-7593   Abstract PDF
  164. Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders, Matito,E.; Poater,J.; Solà,M.; Duran,M.; Salvador,P., J. Phys. Chem. A. 109 (2005) 9904-9910   Abstract PDF
  165. Diastereoselective Synthesis of Fulleropyrrolidines from Suitably Functionalized Chiral Cyclobutanes, Illescas, B.M.; Martín,N.; Poater,J.; Solà,M.; Aguado,G.P.; Ortuño,R.M., J. Org. Chem. 70 (2005) 6929-6932   Abstract PDF
  166. Erratum to "Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1 - 9), Portella,G.; Poater,J.; Bofill, J.M.; Alemany,P.; Solà,M.,, J. Org. Chem. 70 (2005) 4560-4560   Abstract PDF
  167. Fine Tuning Electronic Properties of Highly Stable Cu(III) Complexes Containing Monoanionic Macrocyclic Ligands., 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., Chem. Eur. J. 11 (2005) 5146-5156   Abstract PDF
  168. Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for nontotally symmetric vibrations to non pi–conjugated organic molecules, Torrent-Sucarrat,M.; Duran,M.; Luis,J.M.; Solà,M., J. Phys. Chem. A 109 (2005) 615-621   Abstract PDF
  169. Hydrogen Bonding and Aromaticity in the Guanine-Cytosine Base Pair Interacting with metal cations (M = Cu+, Ca+2, and Cu+2), Poater,J.; Sodupe,M.; Bertran,J.; Solà,M., Mol. Phys. 103 (2005) 163-167   Abstract PDF
  170. Introduction - EDITORIAL, Duran,M.; Solà,M.; Besalú,E., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 13   Abstract PDF
  171. Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1 - 9), Portella,G.; Poater,J.; Bofill, J.M.; Alemany,P.; Solà,M., J. Org. Chem. 70 (2005) 2509-2521   Abstract PDF
  172. Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n = 6 - 9), Poater,J.; Bofill,J.M.; Alemany,P.; Solà,M., J. Phys. Chem. A. 109 (2005) 10629-10632   Abstract PDF
  173. Oxidative Addition of the Ethane C–C bond to Pd. An ab Initio Benchmark and DFT Validation Study, Theodoor de Jong,G.; Geerke,D.P.; Diefenbach,A.; Solà,M.; Bickelhaupt,F.M., J. Comput. Chem. 26 (2005) 1006-1020   Abstract PDF
  174. Regioselective Intramolecular Pauson-Khand Reaction on C60: An Electrochemical Study and Theoretical Underpinning, Martín,N.; Altable,M.; Filippone,S.; Martín-Domenech, A.; Poater,A.; Solà,M., Chem. Eur. J. 11 (2005) 2716-2729   Abstract PDF
  175. The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization, Matito,E.; Duran,M.; Solà,M., J. Chem. Phys. 122 (2005) 014109   Abstract PDF
  176. The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center, Torrent-Sucarrat,M.; Luis,J.M.; Solà,M., Chem. Eur. J. 11 (2005) 6024-6031   Abstract PDF
  177. Theoretical evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches, Poater, J.; Duran, M.; Solà, M.; 861, B., Chem. Rev. 105 (2005) 3911-3947   Abstract PDF
  178. Theoretical Study of the Highly Diastereoselective1,3-Dipolar Cycloaddition of 1,4-Dihydropyridine-Containing Azomethine Ylides to [60]Fullerene (Prato's Reaction), Alvarez,A.; Ochoa,E.; Verdecia,Y.; Suárez,M.; Solà,M.; Martín,N., J. Org. Chem. 70 (2005) 3256-3262   Abstract PDF
  179. Ab Initio Benchmark Study for Oxidative Addition of CH4 to Pd. Importance of Basis-Set Flexibility and Polarization, Jong,G.T. De; Solà, M.; Visscher, L.; Bickelhaupt, F.M.;, J. Chem. Phys. 121 (2004) 9982-9992   Abstract PDF
  180. Ab initio Quantum Chemical Study of the Reactivity of C60HR and C60CHR Derivatives, Cases,M.; Van Lier,G.; Solà,M.; Duran,M.; Geerlings,P., J. Org. Chem. 69 (2004) 2374-2380   Abstract PDF
  181. Analysis of Electronic Delocalization in Buckminsterfullerene (C60), Poater,J.; Duran,M.; Solà,M., Int. J. Quant. Chem. 98 (2004)361-366   Abstract PDF
  182. Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules, Torrent-Sucarrat,M.; Solà,M.; Duran,M.; Luis,J.M.; Kirtman,B., J. Chem. Phys. 120 (2004) 6346-6355   Abstract PDF
  183. Discrepancy between common local aromaticity measures in a series of carbazole derivatives, Poater, J.; García-Cruz, I.; Illas, F.; Solà, M., Phys. Chem. Chem. Phys. 6 (2004) 314-318   Abstract PDF
  184. Ground and low-lying states of Cu2+-H2O. A difficult case for density functional methods, J. Poater, M. Solà, A. Rimola, L. Rodríguez-Santiago, M. Sodupe., J. Phys. Chem. A 108 (2004) 6072-6078   Abstract PDF
  185. Local aromaticiy of the six-membered rings in pyracylene. A difficult case for the NICS indicator of aromaticity., Poater,J.; Solà,M.; Viglione,R.G.; Zanasi,R., J. Org. Chem. 69 (2004) 7537-7542   Abstract PDF
  186. On the relation between the substituent effect and aromaticity, Krygowski,T.M.; Ejsmont,K.; Stepien,B.T.; Cyranski,M.K.; Poater, J.; Solà,M., J. Org. Chem. 69 (2004) 6634-6640   Abstract PDF
  187. Second-order Atomic Fukui Indices from the Electron-Pair Density in the framework of the Atoms in Molecules Theory, Fradera, X.; Solà, M., J. Comput. Chem. 25 (2004) 439-446   Abstract PDF
  188. The hardness profile as a tool to detect spurious stationary points in the potential energy surface, Torrent-Sucarrat,M.; Luis,J.M.; Duran,M.; Solà,M., J. Chem. Phys. 120 (2004) 10914-10924   Abstract PDF
  189. An Insight into the Local Aromaticities of Polycyclic Aromatic Hydrocarbons and Fullerenes, Poater,J.; Fradera,X.; Duran,M.; Solà,M., Chemistry-A Eur. J. 9 (2003) 1113-1122   Abstract PDF
  190. Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules, Torrent-Sucarrat,M.; Solà,M.; Duran,M.; Luis,J.M., Kirtman,B., J. Chem. Phys. 118 (2003) 711-718   Abstract PDF
  191. 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 ), Poater,J.; Cases,M.; Fradera,X.; Duran,M.; Solà,M., Chem. Phys. 294 (2003) 129-139   Abstract PDF
  192. Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect, Blancafort, L.; Torrent-Sucarrat, M.; Luis, J.M.; Duran, M.; Solà, M., J. Phys. Chem. A 107 (2003) 7337-7339   Abstract PDF
  193. On the electron-pair nature of the Hydrogen Bond in the framework of the Atoms in Molecules Theory, Poater,J.; Fradera,X.; Solà,M.; Duran,M.; Simon,S., Chem. Phys. Lett. 369 (2003) 248-255   Abstract PDF
  194. Piràmide conceptual virtual: desllorigar els coneixements, millorar l’aprenentatge, Miró, J.; Duran, M.; Solà,M.; Martí,J.; Simón, S.; Luis,J.M.; Besalú,E.; Fradera,X., La innovació docent a la Universitat de Girona. Edita: Institut de l'Educació Josep Pallach . Edit: Servei de Publicacions-Universitat de Girona (2003) 175-183     PDF
  195. Relations among several nuclear and electronic density functional reactivity indexes, Torrent-Sucarrat, M.; Luis, J.M.; Duran, M.; Toro-Labbé, A.; Solà, M., J. Chem. Phys. 119 (2003) 9393-9400   Abstract PDF
  196. Stereodiscrimination in Phosphinothiolato Nickel(II) Complexes, Duran,J.; Polo,A.; Real, J.; Benet-Buchholz,J.; Poater,A.; Solà,M., Eur. J. Inorg. Chem. (2003) 4147-4151   Abstract PDF
  197. The Delocalization Index as an Electronic Aromaticity Criterion. Application to a Series of Planar Polycyclic Aromatic Hydrocarbons, Poater,J.; Fradera,X.; Duran,M.; Solà,M., Chemistry-A Eur. J. 9 (2003) 400-406   Abstract PDF
  198. Tuning Cu(I) Catlyst Oxidative Reactivity throught Tailored Design of Heaaza Macrocyclic Dinucleating Ligands, Costas,M.; Solà,M.; Robles,J.; Xifra,R.; Llobet,A.; Parella,T.; Stoeckli-Evans,H.; Zuberbühler,A.; Neuburger,M., Inorg. Chem. 42 (2003) 4456-4468   Abstract PDF
  199. Analysis of the Effect of Changing the ao Parameters of the Becke3-LYP Hybrid Functional on the Prediction State Geometries and Energy Barriers in a Series of Prototypical Reactions, Poater,J.; Solà,M.; Duran,M.; Robles,J., Phys. Chem. Chem. Phys. 4 (2002) 722-731   Abstract PDF
  200. Are the Maximum Hardness and Minimum Polarizability Principles Always Obeyed in Non-Totally Symmetric Vibrations?, Torrent-Sucarrat, M.; Luis, J.M.; Duran, M.; Solà, M., J. Chem. Phys. 117 (2002) 10561-10570   Abstract PDF
  201. Bielectronic densities: analysis and applications in molecular structure and chemical reactivity, Poater, J.; Solà, M.; Duran, M.; Robles, J.; Fradera, X., Reviews in modern quantum chemistry: a celebration of the contributions of R.G. Parr, Sen,K.D., Ed., World Scientific, Singapore 29 (2002) 831-870   Abstract PDF
  202. Electron Localization and Delocalization in Open-Shell Molecules, Fradera,X.; Solà,M., J. Comput. Chem. 23 (2002) 1347-1356   Abstract PDF
  203. Electron pairing analysis from localization and delocalization indices in the framework of the Atoms in Molecules theory, Fradera,X.; Poater,J.; Simon,S.; Duran,M.; Solà,M., Theor. Chem. Acc. 108 (2002) 214-224   Abstract PDF
  204. Erratum to "New insights in chemical reactivity by means of electron pairing analysis", Poater,J.; Sola,M.; Duran,M.; Fradera,X., J. Phys. Chem. A 106 (2002) 4794-4794   Abstract PDF
  205. Global Hardness Evaluation Using Simplified Models for the Hardness Kernel, Torrent-Sucarrat,M.; Duran,M.; Solà,M., J. Phys. Chem. A 106 (2002) 4632-4638   Abstract PDF
  206. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties, Torrent-Sucarrat,M.; Solà,M.; Duran,M.; Luis,J.M.; Kirtman,B., J. Chem. Phys. 116 (2002) 5363-5373   Abstract PDF
  207. Isolation and characterization of four isomers of a C60 Bisadduct with a TTF derivative. Study of their radical ions, Mas-Torrent,M.; Molins,M.A.; Pons,M.; Rodríguez,R.; Solà,M.; Vidal-Gancedo,J.; Veciana,J.; Rovira,C., J. Org. Chem. 67 (2002) 566-575   Abstract PDF
  208. 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, Cases,M.; Frenking,G.; Duran,M.; Solà,M., Organometallics 21 (2002) 4182-4191   Abstract PDF
  209. Pristine and silicon-substituted small-carbon-clusters and fullerenes: electronic structure and reactivity, Solà,M.; Cabrera-Trujillo,J.M.; Tenorio,F.; Mayorga,O.; Cases,M.; Duran,M.; Robles,J., Reviews in modern quantum chemistry: A Celebration of the Contributions of R. G. Parr, Sen, K. D., Ed., World Scientific, Singapore,46 (2002) 1367-1420.   Abstract PDF
  210. The calculation of electron localization and delocalization indices at the Hartree-Fock, Density Functional and post-Hartree-Fock Levels of Theory, Poater,J.; Solà,M.; Duran,M.; Fradera,X., Theor. Chem. Acc. 107 (2002) 362-371   Abstract PDF
  211. The Dötz reaction: A Chromium Fischer Carbene-Mediated Benzannulation Reaction, Solà,M.; Duran,M.; Torrent,M., Comp.Model. Hom. Cat. Eds., Kluwer, Dordrecht, (2002) 269-287.   Abstract PDF
  212. The Local Aromaticities in Buckybowls. From Planar Polycyclic Aromatic Hydrocarbons to C60, Poater, J.; Fradera, X.; Duran, M.; Solà, M., Fullerenes for the New Millennium, Kamat P.V., Kadish, K.M., Guldi,D. Eds., The Electrochemical Society Inc., Pennington, Vol. 12, (2002) 707-719   Abstract PDF
  213. A Theoretical Study of Steric and Electronic Effects in the Rhodium Catalyzed Carbonylation Reactions, Cavallo,L.; Solà,M., J. Amer. Chem. Soc. 123 (2001) 12294-12302   Abstract PDF
  214. Density functional theory study of the structures and stabilities of CuO3- and CuO3, Cao,Z.; Solà,M.; Xian,H.; Duran,M.; Zhang,Q., Int. J. Quantum Chem. 81 (2001)162-168   Abstract PDF
  215. Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction., Poater,J.; Solà,M.; Duran,M.; Fradera,X., J. Phys. Chem. A 105 (2001) 6249-6257   Abstract PDF
  216. Mechanism of the Addition Reaction of Alkyl Azides to [60]fullerene and the subsequent N2 extrusion to form monoimino-[60]fullerenes, Cases,M.; Duran,M.; Mestres,J.; Martin,N.; Solà,M., J. Org. Chem. 66 (2001) 433-442   Abstract PDF
  217. New insights in chemical reactivity by means of electron pairing analysis, Poater,J.; Sola,M.; Duran,M.; Fradera,X., J. Phys. Chem. A 105 (2001) 2052-2063   Abstract PDF
  218. On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations, Torrent Sucarrat,M.; Luis,Josep M.; Duran,M.; Solà,M., J. Amer. Chem. Soc. 123 (2001) 7951-7952   Abstract PDF
  219. Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques, Poater,J.; Duran,M.; Solà,M., J. Comput. Chem. 22 (2001) 1666-1678   Abstract PDF
  220. Principios fundamentales de reactividad química basados en la estructura electrónica de las moléculas, Solà,M., An. Quim. 97 (2001) 12-18   Abstract PDF
  221. The reactivity of the [5,6]-bond in cycloadditions to fullerenes Materials, Electrochemical Society Inc., Cases,M.; Duran,M.; Mestres,J.; Martín,N.; Solà,M., Fullerenes for the New Millennium, Kadish,K.M.; Kamat P.V.,Guldi,D. Eds., Pennington: Electrochemical Society Inc., Washington DC, Vol 11, 2001, 244-269   Abstract PDF
  222. 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, Amovilli,C.; Floris,F.M.; Solà,M.; Tomasi,J., Organometallics 20 (2001) 1310-1316   Abstract PDF
  223. Métodos de la Química Cuántica, Caballol,R; Solà,M.;, Química Teórica y Computacional, Publicaciones de la Universidad Jaume I, Castelló de la Plana, (2000) 79-141   Abstract PDF
  224. Substituent Effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited state of salicylaldimine., Forés,M.; Duran,M.; Solá,M., Chem. Phys. 260 (2000) 53-64   Abstract PDF
  225. The [2+1] Cycloaddition of Synglet Oxycarbonylnitrenes to C60, Cases,M.; Duran,M.; Solà,M.;, J. Mol. Model 6 (2000) 205-212   Abstract PDF
  226. Theoretical Characterization of the intramolecular proton transfer in the ground and the lowest-lying excited states of 1-amino-3-propenal: A methodological comparison, M. Forés, M. Duran, M. Solà, L. Adamowicz, J. Comput. Chem. 21 (2000) 257-269   Abstract PDF
  227. Theoretical studies of some transition metal-mediated reactions of industrial and synthetic importance, M. Torrent, M. Solà, G. Frenking, Chem. Rev. 100 (2000) 439-493   Abstract PDF
  228. Excited-state intramolecular proton transfer and rotamerism of 2-(2'-hydroxyvinyl)benzimidazole and 2-(2'hydroxyphenyl)imidazole, M. Forés, M. Duran, M. Solà, L. Adamowicz, J. Phys. Chem. A 103 (1999) 4413-4420   Abstract PDF
  229. Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene catalyzed by chromyl chloride: A density functional study, M. Torrent, L. Deng, M. Duran, M. Solà, T. Ziegler, Can. J. Chem. 77 (1999) 1476-1491   Abstract PDF
  230. The Hammond postulate and the principle of maximum hardness in some intramolecular rearrangement reactions, M. Solà, A. Toro-Labbé, J. Phys. Chem. A 103 (1999) 8847-8852   Abstract PDF
  231. Theoretical evaluation of solvent effects on the conformational and tautomeric equilibria of 2-(2'-Hydroxyphenyl)benzimidazole and on its absorption and fluorescence spectra, M. Forés, M. Duran, M. Solà, M. Orozco, F.J. Luque, J. Phys. Chem. A 103 (1999) 4525-4532   Abstract PDF
  232. Theoretical study of gas-phase reaction of Fe(CO)5- with OH- and their relevance for the water-gas shift reaction, M. Torrent, M. Solà, G. Frenking, Organometallics 18 (1999) 2801-2812   Abstract PDF
  233. Weighing different mechanistic proposals for the Dötz reaction: A density functional study, M. Torrent, M. Duran, M. Solà, J. Amer. Chem. Soc. 121 (1999) 1309-1316   Abstract PDF
  234. Density functional study on the preactivation scenario of the Dötz reaction: Carbon monoxide dissociation versus alkyne addition as the first reaction step, M. Torrent, M. Duran, M. Solà, Organometallics 17 (1998) 1492-1501   Abstract PDF
  235. Diels-Alder cycloadditions of 1,3-butadiene to polycyclic aromatic hydrocarbons (PAH). Quantifying the reactivity likeness of bowl-shaped PAHs to C60, J. Mestres, M. Solà, J. Org. Chem. 63 (1998) 7556-7558   Abstract PDF
  236. Exploring the possibilities of a bimolecular reaction channel for the F2SS/FSSF rearrangement process, J. Mestres, M. Forés, M. Solà, J. Mol. Struct. Theochem 455 (1998) 123-129   Abstract PDF
  237. Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species, M. Forés, M. Duran, M. Solà, Chem. Phys. 234 (1998) 1-19   Abstract PDF
  238. Low-lying electronic states and molecular structure of Fe2O2, Z. Cao, M. Duran, M. Solà, J. Chem. Soc., Faraday Trans. 94 (1998) 2877-2881   Abstract PDF
  239. Novel mechanistic proposal for the Dötz reaction derived from a density functional study: The chromahexatriene route, M. Torrent, M. Duran, M. Solà, Chem. Comm. (1998) 999-1000   Abstract PDF
  240. Optimizing hybrid density functionals by means of QMS techniques, M. Solà, M. Forés, M. Duran, Adv. Molec. Simil. Vol. 2 pg. 187-203. JAI Press, 1998 ISBN: 0-7623-0258-5   Abstract PDF
  241. Theoretical study on the ground and excited states of chromyl fluoride (CrO2F2), M. Torrent, M. Duran, M. Solà, Sci. Gerun. 23 (1998) 5-16   Abstract PDF
  242. 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, C.S. Pomelli, J. Tomasi, M. Solà, Organometallics 17 (1998) 3164-3168   Abstract PDF
  243. A procedure for assessing the quality of a given basis set based on quantum molecular similarity measures, M. Forés, M. Duran, M. Solà, Theor. Mol. Mod. Electr. Conf. 1 (1997) 50-56   Abstract PDF
  244. A theoretical study of reversible hydration of CO2 catalyzed by carbonic anhydrase, Z. Cao, M. Solà, M. Duran, Q. Zhang, Chinese Science Bulletin 42 (1997) 1292-1295   Abstract PDF
  245. Coordinative behavior of the -CNCN ligand. Experimental and density functional study of spectroscopic properties and bonding in the Cr(CO)5CNCN complex, M. Aarnst, D.J. Stufkens, M. Solà, E.J. Baerends, Organometallics 16 (1997) 2254-2262   Abstract PDF
  246. Density Functional Study of the [2+2]- and [2+3]- Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxilation of Olefins, M. Torrent, L.Q. Deng, M. Duran, M. Solà, T. Ziegler, Organometallics 16 (1997) 13-19   Abstract PDF
  247. Low-Lying Electronic States and Molecular Bonding of FeO2 and FeO2-, Z. Cao, M. Duran, M. Solà, Chem. Phys. Lett. 274 (1997) 411-421   Abstract PDF
  248. Molybdenum (VI) Dioxodihalides. Agreement with Experiment and Prediction of Unkown Properties through Density Functional Theory, M. Torrent, P. Gili, M. Duran, M. Solà, Int. J. Quantum Chem. 61 (1997) 405-414   Abstract PDF
  249. Preparation and Characterization of Pyridinium-n-Carboxylate Trioxochromate (VI) (n=3,4) and Pyridinium-4-Carboxylic Pyridine-4 Carboxylate Trioxochromate (VI) Hemihydrate, P. Martín-Zarza, P. Gili, C. Ruiz-Pérez, F.V. Rodríguez-Romero, G. Lotter, J.M. Arrieta, M. Torrent, J. Mestres, M. Solà, M. Duran, Inorg. Chim. Acta 258 (1997) 53-63   Abstract PDF
  250. A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods, M. Solà, J. Mestres, R. Carbó, M. Duran, J. Chem. Phys. 104 (1996) 636-647   Abstract PDF
  251. An Assessment of Density Functional Theory on Evaluating Activation Barriers for Small Organic Gas-Phase Rearrangement Reactions, M. Torrent, M. Duran, M. Solà, J. Mol. Struct. Theochem 362 (1996) 163-173   Abstract PDF
  252. Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations, X. Fradera, L.Amat, M. Torrent, J. Mestres, P. Constans, E. Besalú, J. Martí, S. Simon, M. Lobato, J.M. Oliva, J.M. Luis, J.L. Andrés, M. Solà, R. Carbó, M. Duran, J. Mol. Struct. Theochem - Special Issue in Honor of Prof. J. Bertran - 371 (1996) 171-183   Abstract PDF
  253. Effect of solvation on the charge distribution of a series of anionic, neutral and cationic species. A quantum molecular similarity study, J. Mestres, M. Solà, R. Carbó, F.J. Luque, M. Orozco, J. Phys. Chem. 100 (1996) 606-610   Abstract PDF
  254. Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?, M. Torrent, P. Gili, M. Duran, M. Solà, J. Chem. Phys. 104 (1996) 9499-9510   Abstract PDF
  255. How Similar are HF, MP2 and DFT Charge Distribution in the Cr(CO)6 Complex, M. Torrent, M. Duran, M. Solà, Adv. Molec. Simil. Vol. 1 pg. 167-186. JAI Press, 1996 ISBN: 0-7623-0131-7   Abstract PDF
  256. The Parent Diels-Alder Cycloaddition Reaction: A DFT Study of the Concerted and Stepwise Mechanism, M. Torrent, M. Duran, M. Solà, Sci. Gerun. 22 (1996) 123-131   Abstract PDF
  257. The Use of Ab Initio Quantum Molecular Self-Similarity Measures to Analyze Electronic Charge Density Distributions, M. Solà, J. Mestres, J.M. Oliva, M. Duran, R. Carbó, Int. J. Quantum Chem. 58 (1996) 361-372   Abstract PDF
  258. Theoretical Study of Diels-Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70 Compared to C60, J. Mestres, M. Duran, M. Solà, J. Phys. Chem. 100 (1996) 7449-7454   Abstract PDF
  259. Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels-Alder Cycloadditions to C60, M. Solà, M. Duran and J. Mestres,, J. Amer. Chem. Soc. 118 (1996) 8920-8924   Abstract PDF
  260. Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH3(O) CCo(CO)3, M. Solà, T. Ziegler, Organometallics 15 (1996) 2611-2618   Abstract PDF
  261. A comparative study of charge density distributions in H2CO derived from HF, MP2, QCISD and DFT methods, M. Solà, J. Mestres, R. Carbó and M. Duran, in F. Sanz, J. Giraldo and F. Manaut (Ed) "QSAR and Molecular Modelling: Concepts, Computational tools and Biological Applications", Prous Science Pub., Barcelona. Pg. 403-406   Abstract PDF
  262. Ab initio study of the HCO3-/H2O exchange in the (NH3)3 Zn-II (HCO3-) Complex, M. Solà, J.L. Andrés, A. Lledós, J. Bertran, M. Duran, Theoret. Chim. Acta 91 (1995) 333-351   Abstract PDF
  263. AM1 Study of substituent effects in a Diels-Alder tandem reaction, M. Solà, M. Ventura, C. Segura, M. Duran, J. Chem. Soc., Perkins Trans II (1995) 605-608   Abstract PDF
  264. Electron density approximations for the fast evaluation of quantum molecular similarity measures, J. Mestres, M. Solà, E. Besalú, M. Duran, R. Carbó, Carbó, R. (Ed) Molecular similarity and reactivity: From quantum chemical to phenomenological approaches. pp 77-85. Kluwer Acad. Dordrecht (1995)   Abstract PDF
  265. First-order molecular descriptors for molecular steric similarity, J. Mestres, M. Solà, R. Carbó, Sci. Gerun. 21 (1995) 165-173   Abstract PDF
  266. Foundations and Recent Developments of Quantum Molecular Similarity, E. Besalú, R. Carbó, J. Mestres and M. Solà, Topics in current Chemistry: Molecular Similarity I, Springer-Verlag, Berlin, 1995, Vol. 173 pp. 31-62   Abstract PDF
  267. General suggestions and applications of quantum molecular similarity measures from ab initio fitted electron densities, J. Mestres, M. Solà, M. Duran, R. Carbó, Carbó, R. (Ed) Molecular similarity and reactivity: From quantum chemical to phenomenological approaches. pp 89-111. Kluwer Acad. Dordrecht (1995)   Abstract PDF
  268. MESSEM: A Quantum molecular similarity system of programs, E. Besalú, R. Carbó, M. Duran, J. Mestres, M. Solà, Methods and techniques in computational chemistry (METECC-95), E. Clementi and G. Corongiu (Eds.), STEF, Cagliari, 1995, 491-508   Abstract PDF
  269. Molecular size and pyramidalization: Two keys for understanding the reactivity of fullerenes, M. Solà, J. Mestres, M. Duran, J. Phys. Chem. 99 (1995) 10752-10758   Abstract PDF
  270. Testing the applicability of density funcional theory to zinc dihalides, M. Torrent, M. Solà, M. Duran, Sci. Gerun. 21 (1995) 185-193   Abstract PDF
  271. Theoretical Investigation on the Relative Stability of XSSX and X2SS isomers (X=F, Cl, H and CH3), M.F. Bickelhaupt, M. Solà i PvR. Schleyer, J. Comput. Chem. 16 (1995) 465-477   Abstract PDF
  272. A quantum chemical AM1 study of a Diels-Alder and retro-Diels-Alder tandem reaction, M. Ventura, C. Segura i M. Solà,, J. Chem. Soc., Perkin Trans 2 (1994) 281-284   Abstract PDF
  273. Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhidrase (M(II)CA, M=Be,Mg,Mn,Co,Ni,Cu,Zn, and Cd), M. Solà, J. Mestres, M. Duran and R. Carbó, J. Chem. Inf. Comp. Sci. 34 (1994) 1047-1053   Abstract PDF
  274. An AM1 study of the reactivity of Buckminsterfullerene in a Diels-Alder model reaction, M. Solà, J. Mestres, J. Martí and M. Duran, Chem. Phys. Lett. 231 (1994) 325-330   Abstract PDF
  275. El zinc y los enzimas: importancia y estudio mediante modelos, M. Solà i M. Duran, Química e Industria 42 (1994) 24-28   Abstract PDF
  276. On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: fitting the Electron Density, J. Mestres, M. Solà, M. Duran and R. Carbó, J. Comput. Chem. 15 (1994) 1113-1120   Abstract PDF
  277. Use of Ab Initio Quantum Similarity Measures as an Interpretative Tool for the study of Chemical Reactions, M. Solà, J. Mestres, R. Carbó, M. Duran, J. Amer. Chem. Soc. 116 (1994) 5909-5915.   Abstract PDF
  278. One Century of Physical Organic Chemistry. The Menshutkin Reaction, J-L.M. Abboud, R. Notario, J. Bertrán i M. Solà, Progress in Physical Organic Chemistry, Vol. 19, (1993) pp.1-182.     PDF
  279. Ab initio study of the effect of external perturbations in the dissociation of CH3Cl, M. Solà, E. Carbonell, A. Lledós, M. Duran i J. Bertrán, J. Mol. Struct. Theochem 255 (1992) 283-296.   Abstract PDF
  280. Ab Initio Study of the Hydration of CO2 by Carbonic Anhydrase. A comparison betwen the Lipscomb and Lindskog mechanisms, M. Solà, A. Lledós, M. Duran i J. Bertrán, J. Amer. Chem. Soc. 114 (1992) 869-877.   Abstract PDF
  281. Proton Transfer in the Water Dimer Catalyzed by Doubly Charged Cations (Be, Mg, Zn). An Ab Initio Study, M. Solà, M. Duran, A. Lledós i J. Bertrán, Theoret. Chim. Acta 81 (1992) 303-318.   Abstract PDF
  282. Theoretical study of the catalyzed hydration of CO2 by carbonic anhydrase: a brief overview, M. Solà, M. Duran, A. Lledós i J. Bertrán, in "Molecular aspects of biotechnology: computational models and theory", J. Bertrán (Ed.),NATO ARW Series C, D. Reidel, Dordrecht, 1992, pp 263-298.   Abstract PDF
  283. Valence Bond Calculations on ZnO and HgO using integrals computed through the semiempirical AM1 method, M. Solà, M. Balcells, M. Duran, A. Lledós i J. Bertrán, Int. J. Quantum Chem. 44 (1992) 887-895   Abstract PDF
  284. Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules, M. Solà, A. Lledós, M. Duran i J. Bertrán, Int. J. Quantum Chem. 40 (1991) 511-525.   Abstract PDF
  285. Analysis of solvent effects on the Menshutkin reaction, M. Solà, A. Lledós, M. Duran, J. Bertrán i J.L. Abboud, J. Amer. Chem. Soc. 113 (1991) 2873-2879   Abstract PDF
  286. Anion Binding and Pentacoordination in Zinc (II) complexes, M. Solà, A. Lledós, M. Duran i J. Bertrán, Inorg. Chem. 30 (1991) 2523-2527.   Abstract PDF
  287. Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes, , M. Solà, M. Duran, A. Lledós, J. Bertrán, O.N.Ventura, J. Comput. Chem. 11 (1990) 170-180.   Abstract PDF
  288. Gradient optimization of polarization exponents in ab initio MO calculations on H2SO-->HSOH and CH3SH-->CH2SH2, M. Solà, C. Gonzalez, G. Tonachini, H.B. Schlegel, Theoret. Chim. Acta, 77 (1990) 281-287   Abstract PDF

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