Main Papers published between 1999 and 2004
(in Journals ranked within top 20% of their area in J.Cit.Rep., ordered by date of publication)

1. Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing, Kirtman, B.; Luis, J.M., J. Chem. Phys.   (Accepted)  
2. "On the "Atomic" Polarizabilities in Small Sin Clusters and the dialectric constant of "bulk" silicon", Duijnen, P.Th.; Swart, M., J. Phys. Chem. C(Mark Ratner Festschrift)   (Accepted)  
3. Theoretical study of the reaction mechanism of a biomimetic complex of tyrosinase., Güell, M.; Luis,J. M.; Solà, M.; Siegbahn, P. E. M., J. Biol. Inorg. Chem.   (Accepted)  
4. 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    
5. 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    
6. 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    
7. Diez años del programa ICREA, Cañete, J.F.; Salvador, P.; Solà, M., AnQuím. 107 (2011) 112-113    
8. 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    
9. 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    
10. 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    
11. 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.    
12. 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.    
13. 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    
14. Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations, Ramos-Córdoba, E.; Lambrecht, D.S.; Head-Gordon, M., Faraday Discuss. 150 (2011) 345–362    
15. 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    
16. Measuring electron sharing between atoms in first-principle simulations, La Penna, G.; Furlan, S.; Solà, M., Theor Chem Acc 130 (2011) 27-36    
17. 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    
18. 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    
19. 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    
20. 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    
21. 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    
22. 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    
23. 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    
24. 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    
25. Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + 1/2) rule, Poater, J.; Solà, M., Chem. Commun., 47 (2011) 11647-11649    
26. 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    
27. A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings, Neugebauer, J.; Curutchet, C.; Munoz-Losa, A.; Mennucci, B., J. Chem. Theory Comput. 6 , 6 (2010) 1843-1851    
28. O-2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper mu-eta(1):eta(1)-Peroxido Complex, Garcia-Bosch, I.; Company, A.; Frisch, J.R.; Torrent-Sucarrat, M.; Cardellach, M.; Gamba, I.; Güell, M.; Casella, L.; Que, L.; Ribas, X.; Luis, J.M.; Costas, M., Angew. Chem. Int. Edit. 49 , 13 (2010) 2406-2409    
29. 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    
30. Corrigendum, Osuna, S.; Swart, M.; Solà, M., Chem.-A Eur. J. 16 (2010) 3871–3878    
31. 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    
32. Atomic radii in molecules for use in a polarizable force field, Swart, M.; van Duijnen, P.Th., Int. J. Quantum. Chem. 0 (2010) 1-10    
33. 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    
34. 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    
35. 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    
36. 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    
37. 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    
38. Cationic Silane sigma-Complexes of Ruthenium with Relevance to Catalysis, Gutsulyak, D.V.; Vyboishchikov, S.F.; Nikonov, G.I., J. Am. Chem. Soc. 132 , 17 (2010) 5950    
39. Exploring the sloped-to-peaked S-2/S-1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations, Asturiol, D.; Lasorne, B.; Worth, G.A.; Robb, M.A.; Blancafort, L., Phys. Chem. Chem. Phys. 12 , 19 (2010) 4949-4958    
40. Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species, Matito, E.; Cioslowski, J.; Vyboishchikov, S.F., Phys. Chem. Chem. Phys. 12 , 25 (2010) 6712-6716    
41. Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study, Voityuk, A., Phys. Chem. Chem. Phys. 12 , 27 (2010) 7403-7408    
42. 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    
43. 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    
44. Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes, Besora, M.; Vyboishchikov, S.F.; Lledos, A.; Maseras, F.; Carmona, E.; Poveda, M.L., Organometallics, 29 , 9 (2010) 2040-2045    
45. 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    
46. Differential stabilization of adenine quartets by anions and cations, Van der Wijst, T.; Lippert, B.; Swart, M.; Guerra, C.F.; Bickelhaupt, F.M., J. Biol. Inorg. Chem. 15 , 3 (2010) 387-397    
47. 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    
48. 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    
49. Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in pi-stacking and hydrogen-bonding behavior, Guerra, C.F.; van der Wijst, T.; Poater, J.; Swart, M.; Bickelhaupt, F.M., Theor. Chem. Accounts, 125 (2010) 245-252    
50. 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    
51. 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    
52. 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    
53. 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    
54. Magnetizabilities at self-interaction corrected density functional theory level, Johanson, M.P., Swart, M., J. Chem. Theory Comput. 2010, 6, 3302-3311    
55. 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.    
56. Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes, Torrent-Sucarrat, M.; Anglada, J.M.; Luis, J.M., Phys. Chem. Chem. Phys. 11 (2009) 6377-6388    
57. Dissecting the Hindered Rotation of Ethane, Asturiol, D.; Salvador, P.; Mayer, I., ChemPhysChem, 10 , 12 (2009) 1987-1992    
58. Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus, van Bochove,M.A.; Swart, M.; Bickelhaupt, F.M., Phys. Chem. Chem. Phys 11 , 2 (2009) 259-267    
59. Can Charge Transfer in DNA Significantly Be Modulated by Varying the pi Stack Conformation?, Voityuk, A., J. Phys. Chem. B, 113 , 43 (2009) 14365-14368    
60. 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    
61. 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    
62. 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    
63. 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    
64. Is it Possible to Synthesize a Neutral Noble Gas Compound Which Possesses a Ng-Ng Bond? A Theoretical Study of H-Ng-Ng-F (Ng = Ar, Kr, Xe), Jimenez-Halla, J.O.C.; Fernandez, I.; Frenking, G., Angew. Chem. Int. Ed. 48, (2009) 366 –369    
65. Effective atomic orbitals for fuzzy atoms, Mayer, I.; Salvador, P., J. Chem. Phys. 130 , 23 (2009) 234106    
66. Computational Study of C-C Coupling on Diruthenium Bis(mu-vinyl) Ethylene pi-Complex, Tussupbayev, S.; Vyboishchikov, S.F., Organometallics, 28 , 10 (2009) 3029-3039    
67. 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    
68. MS-CASPT2 Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the Photoinduced Wolff Rearrangement, Li, Q.S.; Migani, A.; Blancafort, L., J. Phys. Chem. A 113 , 34 (2009) 9413-9417    
69. Role of the Variable Active Site Residues in the Function of Thioredoxin Family Oxidoreductases, Carvalho, A.T.P.; Fernandes, P.A.; Swart, M.; van Stralen, J.N.P.; Bickelhaupt, F.M.; Ramos, M.J., J. Comput. Chem. 30 (2009) 710-724    
70. 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    
71. Convergence Acceleration Techniques for Non-Hermitian SCF Problems, Salvador, P., Int. J. Quantum Chem. 109 , 11 (2009) 2564-2571    
72. Quantitative Assessment of the Effect of Basis Set Superposition Error on the Electron Density of Molecular Complexes by Means of Quantum Molecular Similarity Measures, Salvador, P.; Fradera, X.; Duran, M., Int. J. Quantum Chem. 109 , 11 (2009) 2572-2580    
73. 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    
74. 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    
75. Chemical bonding and aromaticity in metalloporphyrins(1,2), Feixas, F.; Solà, M.; Swart, M., Can. J. Chem. 87 , 7 (2009) 1063-1073    
76. 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    
77. From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating, Escriba, M; Eras, J; Duran, M.; Simon, S.; Butchosa, C.; Villorbina, G.; Balcells, M.; Canela, R., Tetrahedron, 65 , 50 (2009) 10370-10376    
78. Solvent Effects on Donor-Acceptor Couplings in Peptides. A Combined QM and MD Study, Wallrapp, F; Voityuk, A; Guallar, V., J. Chem. Theory Comput. 5 , 12 (2009) 3312-3320    
79. Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3, Luis, J.M.; Reis, H.; Papadopoulos, M.; Kirtman B., J. Chem. Phys. 131, 3 (2009) 034116    
80. Dihydrogen Bonding: Donor-Acceptor Bonding (AH center dot center dot center dot HX) versus the H-2 Molecule (A-H-2-X), Hugas, D.; Simon, S.; Duran, M.; Guerra, C.F.; Bickelhaupt, F.M., Chem.-A Eur. J. 15 , 23 (2009) 5814-5822    
81. A Ditopic ion-pair receptors based on stacked nucleobase quartets, van der Wijst, T.; Guerra, C.; Swart, M.; Bickelhaupt, F.M.; Lippert, B., Angew. Chem. Int. Edit. 121 (2009) 3335-3337    
82. 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    
83. Rates and Mechanism of Rhodium-Catalyzed [2+2+2] Cycloaddition of Bisalkynes and a Monoalkyne, Dachs, A.; Torrent, A.; Pla-Quintanta, A.; Roglans, A.; Jutand, A., Organometallics, 28 , 20 (2009) 6036-6043    
84. 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    
85. Olefin-Dependent Discrimination between Two Nonheme HO-FeV= O Teutomeric Species in Catalytic H2O2 Epoxidations, Company, A.; Feng, Y.; Güell, M.; Ribas, X.; Luis, JM; Que, L; Costas, M.:, Chem.-A Eur. J. 15 , 14 (2009) 3359-3362    
86. Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases, Asturiol, D.; Duran, M.; Salvador, P., J. Chem. Theory Comput. 5 , 9 (2009) 2574-2581    
87. 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    
88. 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    
89. 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    
90. Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers, Osuna, S; Houk, K.N., Chem.-A Eur. J. 15 , 47 (2009) 13219-13231    
91. Comparison Between Early Stage Oxygenation Behavior of Fullerenes and Carbon Nanotubes, Van Lier, G.; Ewels, C.P.; Cases-Amat, M.; Suarez-Martinez, I.; Geerlings, P., J. Nanosci.Nanotechno, 9 , 10 (2009) 6113-6119    
92. Stabilization of radical anion states of nucleobases in DNA, Voityuk, A., Phys. Chem. Chem. Phys. 11 , 45 (2009) 10608-10613    
93. 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    
94. 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    
95. 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    
96. 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    
97. 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    
98. Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes, van der Wijst, T.; Fonseca Guerra, C.; Swart, M.; Bickelhaupt, F.M.; Lippert, B., Chem.-A Eur. J. 15 , 1 (2009) 209-218    
99. The vibrational auto-adjusting perturbation theory, Matito, E.; Barroso, J.M.; Besalu, E.; Christiansen, O. ; Luis, J.M., Theor Chem Acc 123 (2009) 41–49    
100. Parameters For Excess Electron Transfer In DNA. Estimation Using Unoccupied Kohn-Sham Orbitals and TD DFT, Félix,M.; Voityuk,A.A., J. Phys. Chem. A 112, (2008) 9043–9049    
101. Pi-stack structure and hole transfer couplings in DNA hairpins and DNA. A combined QM/MD study., Siriwong,K.; Voityuk,A.A., J. Phys. Chem. B, 112, (2008) 8181–8187    
102. 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    
103. Chromophore/DNA Interactions: Femto- to Nanosecond Spectroscopy, NMR Structure, and Electron Transfer Theory, von Feilitzsch,T.; Tuma, J.; Neubauer, H.;Verdier, L.; Haselsberger, R.; Gurzadyan, G.; Voityuk, A. A.; Griesinger, C.; Michel-Beyerle, M. E., J. Phys. Chem. B 112 (2008) 973-989    
104. Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation, Cundari, T. R.; Jimenez-Halla, J.O.C.; Morell, G.; Vaddadi, S., J. Am. Chem. Soc. 130 (2008) 13051–13058    
105. The Discrete Reaction Field approach for calculating solvent effects, van Duijnen, P. Th.; Swart, M.; Jensen, L., Solvation effects on molecules and biomolecules: Computational methods and applications (Springer Series: Challenges and Advances in Computational Chemistry and Physics, vol. 6, Canuto, Sylvio (Ed.)    
106. 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    
107. 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    
108. 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    
109. An Extended Conical Intersection Seam Associated with a Manifold of Decay Paths: Excited-State Intramolecular Proton Transfer in O-Hydroxybenzaldehyde, Migani, A.; Blancafort, Ll.;Robb, M. A.; DeBellis, A. D., J. Am. Chem. Soc. 130 (2008) 6932–6933    
110. 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    
111. New Algorithms for Optimizing and Linking Conical Intersection Points, Sicilia, F.; Blancafort, L.; Bearpark, M. J.; Robb, M.A., J. Chem. Theory and Comput. 4 (2008) 257-266    
112. Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry, Lasorne, B.; Sicilia, F.; Bearpark, M. J.; Robb, M. A.; Worth, G. A.; Blancafort, L., J. Chem. Phys. 128 (2008) 124307    
113. Electronic couplings and on-site energies for hole transfer in DNA: Systematic quantum mechanical/molecular dynamic study, Voityuk, A., J. Chem. Phys.128 (2008) 115101    
114. Complete Mechanism of sigma* Intramolecular Aromatic Hydroxylation through O2 Activation by a Macrocyclic Dicopper(I) Complex, Poater, A.; Ribas, X.; Cavallo, L.; Llobet, A.; Solà, M., J. Am. Chem. Soc., 130 (2008) 17710-17717    
115. Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers, Company, A.; Roques, N.; Güell, M.; Mugnaini, V.; Gómez, L.; Imaz, I.; Datcu, A.; Solà, M.; Luis, J.M.; Veciana, J.; Ribas, X.; Costas, M., Dalton Trans. (2008) 1679-1682    
116. Buckycatcher. A new opportunity for charge transfer mediation ?, Voityuk, A.A.; Duran, M., J. Phys. Chem. C 112 (2008) 1672-1678    
117. 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    
118. 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    
119. 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.    
120. QUILD: QUantum-regions Interconnected by Local Descriptions, Swart, M.; Bickelhaupt, F.M., J Comput Chem 29 (2008) 724–734    
121. 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    
122. 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    
123. 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    
124. How the site of ionisation influences side-chain fragmentation in histidine radical cation, Gil, A.; Simon, S.; Sodupe, M.; Bertrán, J., Chem. Phys. Lett. 451 (2008) 276-281    
125. Comment to "A new population analysis: Dipole-moment-conserving charge-set", Matito, E., Chem. Phys. Lett. 451 (2008) 169-170    
126. 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    
127. Accurate spin-state energies for iron complexes, Swart, M., J. Chem. Theor. Comp. 4 (2008) 2057-2066    
128. Conformations of poly{G}-poly{C} pi stacks with high hole mobility, Voityuk, A.A., J. Chem. Phys. 128 (2008) 045104-1 - 045104-06    
129. 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    
130. 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    
131. 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    
132. 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.    
133. 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    
134. 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    
135. Alkane Hydroxylation by a Nonheme Iron Catalyst that Challenges the Heme Paradigm for Oxygenase Action, Company, A.; Gómez, L.; Güell, M.; Ribas, X.; Luis, J. M.; Que, L., Jr.; Costas, M., J. Am. Chem. Soc. 129 (2007) 15766-15767    
136. 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    
137. Pi-pi stacking tackled with Density Functional Theory, Swart, M.; van der Wijst, T.; Fonseca-Guerra, C.; Bickelhaupt, F.M., J. Mol. Model. 13 ( 2007) 1245-1257    
138. Electron Density Topological Properties are useful to assess the Difference between Hydrogen and Dihydrogen Complexes, Hugas, D.; Simon, S.; Duran, M., J. Phys. Chem. A 111(2007) 4506-4512    
139. Understanding d0-Olefin Metathesis Catalysts: Which Metal? Which Ligands?, Poater, A.; Solans Monfort, X.; Clot, E.; Copéret, C.; Eisenstein, O., J. Am. Chem. Soc. 129 (2007) 8207-8216    
140. Fluctuation of the electronic coupling in DNA. Multistate versus two-state model, Voityuk, A.A., Chem. Phys. Letters 439 (2007) 162-165    
141. How to Switch the Direction of Photoinduced Charge Injection into DNA?, Voityuk, A.A., J. Phys. Chem. 111 (2007) 7207-7210    
142. 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    
143. Energetics of Cytosine Singlet Excited-State Decay Paths—A Difficult Case for CASSCF and CASPT2, Blancafort, L., Photochem. Photobiol. 83 (2007) 603-610    
144. Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam, Sicilia, F.; Blancafort, L.; Bearpark, M.J.; Robb, M.A., J. Phys. Chem. A 111 (2007) 2182-2192    
145. MS-CASPT2 Calculation of Excess Electron Transfer in Stacked DNA Nucleobases, Blancafort, L.; Voityuk, A.A., J. Phys. Chem. A 111 (2007) 4714-4719    
146. Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles, Torrent-Sucarrat, M.; Geerlings, P.; Luis, J.M., ChemPhysChem 8 (2007)1065 – 1070    
147. Charge-on-site scheme to estimate the electronic coupling in electron transfer systems Journal, Voityuk, A.A., Chem. Phys. Lett. 451(2007) 153-157    
148. Proton Affinities in Water of Maingroup-Element Hydrides – Effects of Hydration and Methyl Substitution, Swart, M.; Rösler, E.; Bickelhaupt, F.M., Eur. J. Inorg. Chem. (2007) 3646–3654    
149. Direct calculation of trans Hydrogen-Bond 13C-15N 3-bond J-Couplings in Entire polyalanine -helices. A Density Functional Theory Study, Salvador, P.; Wieczorek, R.; Dannenberg, J. J., J. Phys. Chem. B . 111 (2007) 2398    
150. One- and two-center physical space partitioning of the energy in the density functional theory, Salvador, P.; Mayer, I., J. Chem. Phys. 126 (2007) 234113    
151. The effect of aqueous solvation upon alpha-helix formation for Polyalanines, Salvador, P.; Asensio, A.; Dannenberg, J. J., J. Phys. Chem. B . 111(2007) 7462-7466    
152. Hole Transfer Energetics in Structurally Distorted DNA: The Nucleosome Core Particle., Voityuk, A.A., Davis, W. B., J. Phys. Chem. B 111(2007) 2976-2985    
153. Modeling thymine photodimerizations in DNA: Mechanism and correlation diagramas, Blancafort, L.; Migani, A., J. Am. Soc. Chem. 129 (2007) 14540-14541    
154. Water effect on the excited-state decay paths of singlet excited cytosine, Blancafort, L.; Migani, A., J. Photochem. Photobiol. A Chem. 190 (2007) 283-290    
155. An analytical second-order description of the S-0/S-1 intersection seam: fulvene revisited, Sicilia, F.; Bearpark, M. J.; Blancafort, L.; Robb, M. A., Theor. Chem. Acc. 118 (2007) 241-251    
156. Photostability versus Photodegradation in the Excited-State Intramolecular Proton Transfer of Nitro Enamines: Competing Reaction Paths and Conical Intersections, Migani, A.; Bearpark, M. J.; Olivucci M.; Robb, M. A., Journal of the American Chemical Society 129 (2007) 3703-3712    
157. 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    
158. 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.    
159. Theoretical study of the catalytic mechanism of catechol oxidase, Güell, M.; Siegbahn, Per E.M., J. Biol. Inorg. Chem. 12 (2007) 1251–1264    
160. Conformational behavior of basic monomeric building units of glycosaminoglycans: isolated systems and solvent effect, Remko, M; Swart, M.; Bickelhaupt, F.M., J. Phys. Chem. B 111 (2007) 2313-2321    
161. Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers, Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra, C., J. Comput. Chem. 28 (2007) 238-250    
162. 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    
163. 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    
164. 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    
165. Nucleophilic Substitution at Phosphorus Centers (SN2@P), Van Bochove, M.; Swart, M.; Bickelhaupt, F.M., ChemPhysChem 8 (2007) 2452-2463    
166. 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    
167. Variational calculation of static and dynamic vibrational nonlinear optical properties nonlinear optical properties, Luis, J.M.; Torrent-Sucarrat, M.; Christiansen, O.; Kirtman, B., J. Chem. Phys. 127(2007) 084118    
168. 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    
169. 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.    
170. Gas-Phase proton-transport self-catalysed isomerisation of glutamine radical cation. The important role of side-chain., Gil, A.; Simon, S.; Sodupe, M.; Bertran, J., Theor. Chem. Acc. 118, 3 (2007) 589-595    
171. DFT study of the hydride exchange in binuclear ruthenium complex, Tussupbayev, S.; Vyboishchikov, S.F., Organometallics 2007, 26 (2007) 56-64    
172. Reactivity of TpRu(L)(NCMe)R (L=CO, PMe3; R=Me, Ph) Systems with Isonitriles: Experimental and Computational Studies Toward the Intra- and Intermolecular Hydroarylation of Isonitriles, Lee, L.P.; Jiménez-Halla, J.O.C.; Cundari, T.R.; Gunnoe, T.B, J. Organomet. Chem. 692 (2007) 2175–2186    
173. 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    
174. Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity, Poater, J.; Bickelhaupt, F.M.; Solà, M., J. Phys. Chem. A 111 (2007) 5063-5070    
175. 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    
176. Influence of the side chain in the structure and fragmentation of amino acids radical cations, Gil, A.; Simon, S.; Sodupe, M.; Bertran, J., J. Chem. Theory Comput. 3 (2007) 2210-2220    
177. Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding, Swart, M., Inorg. Chim. Acta 360 (2007) 179-189 (special issue "Inorganic Chemistry - The Next Generation")    
178. 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    
179. 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    
180. 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    
181. Determination of vibrational contributions to linear and nonlinear optical properties, Kirtman, B.; Luis, J.M., Challenges and Advancesin Computational Chemistry and Physics. Volume 1 Non-Linear Optical Properties of Matter from Molecules to Condensed Phases, Springer, Dordrecht, The Netherlands, 2006 pp. 101    
182. Bond centred functions in relativistic and non-relativistic calculations for diatomics, Matito,E.; Kobus,J.; Styszynski,J, Chem. Phys. 321 (2006) 277-284    
183. 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    
184. 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    
185. 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    
186. Simulation of photelectron spectra with anhar-monicity fully included: Application to the X{^2}A{_2} <-- X{^1}A{_1} band of furan, Bonness,S.; Kirtman,B.; Huix,M.; Sanchez,A.J.; Luis,J.M., J. Chem. Phys. 125 (2006) 014311    
187. CASSCF/CAS-PT2 Study of hole transfer in stacked DNA nucleobases, Blancafort,L.; Voityuk,A., J. Phys. Chem. A 110 (2006) 6426-6432    
188. "LaQuimica.Net", a project to build a bridge with secondary education - a tool to improve learning within Chemical Studies at the University of Girona., Duran, M.; Besalú, E.; Duran, J.; Planas, M., Proceedings of the 4rt International Meeting on University Teaching and Innovation (IV CIDUI, Barcelona) 2006    
189. 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    
190. On The Gas Phase Hydrogen bond Complexes between Formic Acid and Hydroperoxyl Radical. A Theoretical Study, Torrent-Sucarrat,M.; Anglada,J.M.;, J. Phys. Chem. A 110 (2006) 9718-9726    
191. 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    
192. Modified tight-binding model for fast and accurate estimation of thermochemistry and molecular structure. Parameters and results for hydrocarbons, Voityuk, A.A., Chemical Physics Letters 433 (2006) 216–220    
193. Electron fluctuation in pericyclic and pseudopericyclic reactions, Matito,E.; Poater,J.; Duran,M.; Solà,M., ChemPhysChem 7 (2006) 111-113    
194. Performance of various density functionals for the hydrogen bonds in DNA base pairs, van der Wijst, T.; Fonseca-Guerra, C.; Swart,M.; Bickelhaupt, F.M., Chem. Phys. Lett. 426 (2006) 415-421    
195. Assessment of semiempirical methods for the computation of charge transfer in DNA p-stacks, Voityuk, A.A., Chem. Phys. Lett. 427 (2006) 177-180    
196. Effects of intra base-pairs flexibility on hole transfer coupling in DNA, Rak, J.; Sadowska-Aleksiejew, A.; Voityuk, A.A., Chem. Phys. Lett. 429 (2006) 546-550    
197. 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    
198. Quantum chemical modeling of charge transfer in DNA. (Chapter in book) / Modern methods for theoretical physical chemistry of biopolymers, Voityuk, A.A., Edited by E. B. Starikow, J. P. Lewis and S. Tanaka. Elsevier , Amsterdam (2006) 99-119; ISBN: 0-444-52220-4    
199. A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling, Luis, J.M.; Kirtman, B.; Christiansen, O., J. Chem. Phys. 125 (2006) 154114    
200. 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    
201. Linear Response functions for a vibrational configuration interaction state, Christiansen, O.; Kongsted, J.; Luis, J.M., J. Chem. Phys. 125 (2006) 214309    
202. Electronic Coupling Mediated by Stacked [Thymine-Hg-Thymine] Base Pairs, Voityuk, A.A., J. Phys.Chem. B 110 (2006) 21010-21013    
203. 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    
204. El doctor Josep Estalella a Girona: fa cent anys, Miró, J., Revista de Girona 233 (2005) 40-43    
205. 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    
206. 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    
207. Ab initio energy partitioning at the correlated level, Vyboishchikov, S.F.; Salvador, P., Chem. Phys. Letters 430 (2006) 204-209    
208. Unique {H(SiR3)2},(H2SiR3) H(HSiR3) and (H2)SiR3 ligand sets supported by the Cp(L)Fe platform (L = CO, PR3), Vyboishchikov, S.F.; Nikonov, G.I, Chem. Eur. J. 12 (2006) 8518-8533.    
209. Accurate Treatment of Energetics and Geometry of Carbon and Hydrocarbon Compounds within Tight-Binding Model, Voityuk, A.A., J. Chem. Theory Comput 2 (2006) 1038-1044    
210. Effect of proton transfer on the electronic coupling in DNA, Rak,J.; Makowska,J.; Voityuk,A.A., Chem. Phys. 325 (2006) 567-574    
211. A general efficient implementation of the BSSE-free SCF and MP2 methods based on the Chemical Hamiltonian Approach, Salvador, P.; Asturiol, D.; Mayer, I., J. Comput. Chem 27 (2006) 1505-1516    
212. Computational modeling of charge transfer in DNA., Voityuk, A.A., Computational studies of RNA and DNA/, Edited by J. Šponer, F. Lankas, Springer, Dordrecht, 2006, p. 485-512. ISBN:1-4020-4794-0.    
213. Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers, van Bochove, M.A.; Swart, M.; Bickelhaupt, F.M., J. AM. CHEM. SOC. 128 (2006) 10738-10744    
214. Proton Affinities of Maingroup-Element Hydrides and Noble Gases: Trends Across the Periodic Table,Structural Effects, and DFT Validation, Swart, M.; Rösler, E.; Bickelhaupt, F.M., J. Comput. Chem. 27(2006) 1486-1493    
215. The circular dichroism spectrum of [Co(en)3]3+ in water: A Discrete Solvent Reaction Field study, Jensen, L.; Swart, M.; Van Duijnen, P. T.; Autschbach, J., Int. J. Quant. Chem 106 (2006) 2479-2488    
216. Optimization of Strong and Weak Coordinates, Swart, M.; Bickelhaupt, F.M., Int. J. Quant. Chem.106 (2006) 2536-2544    
217. Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation, Swart, M.; Bickelhaupt, F.M., J. Chem. Theor. Comp. 2 (2006) 281-287    
218. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives, Remko, M.; Swart, M.; Bickelhaupt, F.M., Bioorg. Med. Chem. 14 (2006) 1715-1728    
219. Chiral and Stable Palladium(0) Complexes of Polyunsaturated Aza-macrocyclic Ligands: Synthesis and Structural Analysis, Pla-Quintana, A.; Torrent, A.; Dachs, A.; Roglans, A.; Pleixats, R.; Moreno-Mañas, M.; Parella, T.; Benet-Buchholz, B., Organometallics 25 (2006) 5612-5620    
220. Estimation of electronic coupling in
     -stacked donor-bridge-acceptor systems: Correction of the two-state model, Voityuk, A.A., J. Chem. Phys. 124 (2006) 064505    
221. 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    
222. 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    
223. 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    
224. 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    
225. BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer, Asturiol, D.; Duran, M.; Salvador, P.; Torrent-Sucarrat, M., Int. J. Quantum Chemistry 106, (2006) 2910-2919 (Proceedings of V International Congress of ISTCP)    
226. 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    
227. 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    
228. 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    
229. 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    
230. 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    
231. 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    
232. Electron Localization Function at Correlated Level, Matito,E.; Silvi,B.; Duran,M.; Solà,M., J. Chem. Phys.125 (2006) 024301    
233. 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    
234. Un món material avançat i sostenible. La recerca en química, Duran, M., Revista de Girona 234 (2006) 82-87    
235. 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.    
236. Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn–Teller coupling", Blancafort,L.; Bearpark,M.J.; Robb, M.A., Mol. Phys. 104 (2006) 2007-2010    
237. DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M =Mo, W; R = CPh3, 2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties, Poater, A.; Solans-Monfort, X.; Clot, E.; Copéret, C.; Eisenstein, O., Dalton Trans., 2006, 3077–3087    
238. 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    
239. Excited-state potential energy surface for the photophysics of adenine, Blancafort,L., J. Amer. Chem.Soc. 128 (2006) 210-219    
240. Mapping the intersection space of the ground and first excited states of fulvene, Bearpark, M. J.; Blancafort, L.; Paterson, M. J., Mol. Phys. 104 (2006), 1033-1038    
241. Temps difícils: la recerca en ciències en la primera època del Col.legi Universitari de Girona, Miró, J., Revista de Girona 234 (2006) 64-68    
242. 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    
243. 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    
244. 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    
245. 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    
246. Femtosecond study of light induced fluorescence increase of the dark chromoprotein asFP595, Schüttrigkeit,T.A.; Feilitzsch,T.; Kompa,Ch.K.; Lukyanov,K. A.; Savitsky,A.P.; Voityuk,A.A.; Michel-Beyerle,M.E., Chem. Phys. 323 (2006) 149-160    
247. Canonical Watson–Crick base pair interactions in pi,pi* type triplet states, Noguera, M.; Blancafort, L.; Sodupe, M.; Bertran, J., Mol. Phys. 104 (2006), 925-931.    
248. 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    
249. 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    
250. 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    
251. 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    
252. 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    
253. Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: a case Study of Diabatic Trapping, Blancafort,L.; Hunt,P.; Robb,M.A., J. Amer. Chem. Soc. 127 (2005) 3391-3399    
254. 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    
255. 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    
256. Are Radical Cation States Delocalized over GG and GGG Hole Traps in DNA?, Voityuk,A.A., J. Phys. Chem. B 109 (2005)10793-10796    
257. Chemical Bonding in Transition Metal Carbene Complexes., Frenking,G.; Solà,M.; Vyboishchikov,S.F., J. Organometallic Chem. 690 (2005) 6178-6204    
258. Introducción al recreo del científico novel. Una aproximación biográfica a la figura del Dr. Estalella, Miró, J., Ciencia Recreativa: Edición preliminar conmemorativa 2005 Año Internacional de la Física:    
259. Corrigendum to "Gas-Phase Reactions of V2O5+ and V2O6+ Ions with CH3CF3 Studied by Density Functional Theory", Vyboishchikov, S.F., J. Mol. Struct. Theochem 730 (2005) 273    
260. Electronic Couplings in DNA ð-Stacks: Multistate Effects, Voityuk, A.A., J. Phys. Chem. B 109 (2005) 17917-17921    
261. Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o-Hydroxyphenyl-(1,3,5)-triazine, Paterson,M.J.; Robb,M.A.; Blancafort,L.; DeBellis,A.D., J. Phys. Chem. A 109 (2005) 7527-7537    
262. MH···HX Dihydrogen Bond with M=Li,Na and X=F;Cl,Br: A CP-corrected PES calculation and an AIM analysis, Hugas,D.; Simon,S.; Duran,M., Struct. Chem. 16 (2005) 257-263    
263. 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    
264. 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    
265. Singlet excited-state dynamics of 5-fluorocytosine and cytosine: An experimental and computational study, Blancafort,L.; Cohen,B.; Hare,P.M.;, J. Phys.Chem. A 109 (2005) 4431-4436    
266. Estimates of electronic coupling for excess electron transfer in DNA, Voityuk,A.A.;, J. Chem. Phys. 123 (2005) 034903    
267. DFT Energy Decomposition into One- and Two-Atom Contributions, Vyboishchikov,S.F.; Salvador,P.; Duran,M., J. Chem. Phys. 122 (2005) 244110    
268. Introduction - EDITORIAL, Duran,M.; Solà,M.; Besalú,E., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 13    
269. Ramon Carbó-Dorca i Carré - PERSONAL REPORT, Miró, J., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 6-9    
270. Theoretical Study of the Additon Patterns of C60 Fluorination: C60Fn (n= 1-60), Van Lier,G.; Cases,M.; Ewels,C.P.; Taylor,R.; Geerlings,P., J. Org. Chem. 70 (2005) 1565-1579    
271. Conical intersections: A perspective on the computation of spectroscopic Jahn–Teller parameters and the degenerate ‘intersection space’, Paterson,M.J.; Bearpark,M.J.; Robb,M.A; Blancafort,L.; Worth,G.A., Phys. Chem. Chem. Phys. 7 (2005) 2100 – 2115    
272. 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    
273. 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    
274. 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    
275. Beyond Vibrational Self-Consistent-Field Methods: Benchmark Calculations for the Fundamental Vibrations of Ethylene, Christiansen,O.; Luis,J.M., Int. J. Quantum Chem.- Special Issue Modeling of Vibrational Spectroscopies- 104 (2005) 667–680    
276. 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    
277. Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical Study, Simon,S.; Gil,A.; Sodupe,M.; Bertran,J., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 191-197    
278. 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    
279. 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    
280. 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    
281. 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    
282. 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    
283. Charge Transfer in DNA: Hole Charge is Confined to a Single Base Pair due to Solvation Effects, Voityuk,A.A., J. Chem. Phys. 122 (2005) 204904    
284. 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    
285. Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine, Merchán, M.; Serrano-Andrés, L.; Robb, M. A.; Blancafort, L., J. Amer. Chem. Soc. 127 (2005), 1820-1825    
286. Stiffness and Raman Intensity: a Conceptual and Computational DFT Study, Torrent-Sucarrat,M.; Proft,F.de; Geerlings,P., J. Phys. Chem. A 109 (2005) 6071-6076    
287. Variational calculation of vibrational linear and nonlinear optical properties, Torrent-Sucarrat,M.; Luis,J.M.; Kirtman,B, J. Chem. Phys. 122 (2005) 204108/1 -204108/10    
288. Ring Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of Stereochemistry, Vyboishchikov,S.F.; Thiel,W., Chem. Eur. J. 11 (2005) 3921-3935    
289. 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    
290. 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    
291. 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    
292. 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    
293. Computational Investigation of Photochemical Reaction Mechanisms, Blancafort, L.; Ogliaro, F.; Olivucci, M.; Robb, M.A.; Bearpark, M.J.; Sinicropi,A., Computational Methods in Photochemistry (Molecular and Supramolecular Photochemistry, Vol. 13); A. Kutateladze (Ed.), Taylor & Francis, Boca Raton, Fla. (USA), (2005)    
294. Analysis of Electronic Delocalization in Buckminsterfullerene (C60), Poater,J.; Duran,M.; Solà,M., Int. J. Quant. Chem. 98 (2004)361-366    
295. A different approach for calculating Franck-Condon factors including anharmonicity, Luis, J.M.; Bishop, D.M.; Kirtman, B., J. Chem. Phys. 120 (2004) 813-822    
296. 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    
297. Les TIC i la recerca: unes passes endavant i alguna enrere, Duran,M., Teraflop 74 (2004) 5    
298. The curvature of the conical intersection seam: an approximate second-order analysis, Paterson, M. J.; Bearpark, M. J.; Robb, M. A.; Blancafort, L., J. Chem. Phys. 121 (2004)11562-11571.    
299. The Gas Phase Hydrogen Bond Complexes between Formic Acid with OH Radical. A Theoretical Study., Torrent-Sucarrat,M.; Anglada,J.M., ChemPhysChem 5 (2004) 183-191    
300. Synthesis, Structure, and Redox Properties of a New Aqua Ruthenium Complex Containing the Tridentate [9]aneS3 and the Didentate 1,10-Phenanthroline Ligands, Sala,X.; Poater,A.; Romero, I.; Rodríguez,M.; Llobet,A.; Solans,X.; Parella,T.; Santos, T.M., Eur. J. Inorg. Chem. 3 ( 2004) 612-618    
301. Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Exited Cytosine, Blancafort,L.; Robb,M.A.;, J. Phys. Chem. A 108 (2004) 10609-10614    
302. Triplet (pi*,pi*) Reactivity of the Guanine-Cytosine DNA Base Pair: Benign Deactivation versus Double Tautomerization via Intermolecular Hydrogen Transfer, Blancafort,Ll.; Bertran,J.; Sodupe,M., J. Amer. Chem. Soc. 126 (2004)12770-12771    
303. Theoretical Study of Benzotriazole UV Photostability: Ultrafast Deactivation through Coupled Proton and Electron Transfer Triggered by a Charge-Transfer State, Paterson,M.J.; Robb,M.A.; Blancafort,Ll.; DeBellis,A.D, J. Amer. Chem. Soc. 126 (2004) 2912-2922    
304. Indicadors bibliomètrics de la qualitat en la recerca en física i química en el marc de les universitats dels territoris de parla catalana de l'Estat espanyol, Cadefau,J.; Espluga,X.; Lavall,F.; Jou,D.; Duran,M.; Llobet,A.; Senra,P.; Rovira,L., Coneixement i societat 5 (2004) 105-131    
305. Dependance upon Basis Sets of trans Hydrogen-Bond 13C-15N 3-bond and Other Scalar J couplings in Amide Dimers used as peptide Models. A Density Functional Theory Study, Salvador,P.; Dannenberg,J.J., J. Phys. Chem. B 108 (2004) 15370-15375    
306. Calculation of trans Hydrogen-Bond 13C-15N 3-bond and Other Scalar J-Couplings in Cooperative Peptide Models. A Density Functional Theory Study, Salvador,P.; Kobko,N.; Wieczorek,R. and J. J. Dannenberg, J. Amer. Chem. Soc. 126 (2004) 14190-14197    
307. Recuperació per mètodes electroquímics del plom utilitzat en experiències sintètiques, Dalmau, J.; Serra, J.; Miró, J.; Duran,J., Sci. Ger. 26 (2003)103-107    
308. 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    
309. 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    
310. 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    
311. 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    
312. 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    
313. 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    
314. Energy Partitioning for Fuzzy Atoms, Salvador,P.; Mayer,I., J. Chem. Phys. 120 (2004) 5046-5052    
315. Counterpoise-corrected Potential Energy Surfaces for Dihydrogen Bonded Systems, Hugas,D.; Simon,S.; Duran,M, Chem. Phys. Lett. 386 (2004) 373-376    
316. 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    
317. Overlap Populations, Bond Orders and Valences for "Fuzzy" Atoms, Mayer, I.; Salvador, P., Chem . Phys. Lett. 383 (2004) 368-375    
318. Water catalyzed isomerization of glycine radial cation. From hydrogen atom transfer to proton transport catalysis., Simon, S.; Sodupe, M.; Bertran,J., Theor. Chem. Acc. 111 (2004) 217-222    
319. 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    
320. Second order Moller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems, Salvador,P.; Mayer,I., J. Chem. Phys. 120 (2004) 5882-5889    
321. L'impacte del CESCA en la producció científica, Duran,M., Teraflop 73 (2003) 6-7    
322. Mapa de Excelencia en Física y Química de las universidades españolas, Rovira,Ll.; Cadefau,J.; Duran,M.; Espluga,X.; Jou,D.; Llobet,A.; Senra,P., Universitat de Girona: Servicio de Publicaciones. Diversitas 42 (2003)    
323. La radiació del cos negre i el treball de Planck, Miró, J., Sci. Ger. 26 (2003)109-145    
324. Polarizability of the nitrate anion and its solvation at the air/water interface, Salvador,P.; Curtis,J.E.; Tobias,D.J.; Jungwirth,P., Phys. Chem. Chem. Phys. 5 (2003) 3752-3757    
325. 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    
326. A new efficient approach to the direct restricted active space self-consistent field method., Klene,M.; Robb,M.A.; Blancafort,L.; Frisch,M.J, J. Chem. Phys. 119 (2003) 713-728    
327. Local Softness versus Local Density of States as Reactivity Index, Nguyen,L.-T.; Proft, F.de; Cases,M.; Van Lier,G.; Fowler,P.W.; Geerlings,P., J. Phys. Chem. A 107 (2003) 6837-6842.    
328. Nuclear magnetic resonance (NMR) chemical shifts with the statistical average of orbital-dependent model potentials (SAOP) in Kohn-Sham DFT, Poater,J.; Van Lenthe,E.; Baerends,E.J., J. Chem. Phys. 118 (2003) 8584-8593    
329. A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules, Blancafort,L.; Celani,P.; Bearpark,M.J.; Robb,M.A., Theor. Chem. Acc. 110 (2003) 92-99    
330. 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    
331. L’excel·lència en Física i Química a les universitats espanyoles, Rovira, L.; Cadefau, J.; Duran, M.; Espluga, X.; Jou, D.; Llobet,A.; Senra,P., Catalunya Recerca 3 (2003) 16-17    
332. 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    
333. 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    
334. 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    
335. 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    
336. 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    
337. 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    
338. Nonadiabatic and Born-Oppenheimer Calculations of the Polarizabilites of LiH and LiD, Cafiero,M.; Adamowicz,L.; Duran,M.; Luis,J.M., J. Mol. Struct. Theochem- Special Issue in Honor of Prof. D.M. Bishop - 633 (2003) 113-122    
339. 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    
340. Counterpoise-corrected geometries and harmonic frequencies of N-body clusters, Salvador,P.; Szczesniak,M.M.;, J. Chem. Phys. 118 (2003) 537-549    
341. 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    
342. 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    
343. 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    
344. 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    
345. 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    
346. 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    
347. Structural, Electronic and Magnetic Consequences of O-Carbonyl vs. O-Alkoxy Ester Coordination in New Dicopper Complexes Containing the Cu2 (mu-Cl)2 Core, Kapoor, P.; Pthak, A.; Kapoor, R.; Venugopalan, P.; Corbella, M.; Rodríguez, M.; Robles, J.; Llobet, A., Inorg. Chem. 41 (2002) 6153-6160    
348. 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    
349. 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.    
350. Vibration and two-photon absorption, Bishop,D.M.; Luis,J.M.; Kirtman,B., J. Chem. Phys. 116 (2002) 9729-9739    
351. Counterpoise-corrected Ion-Molecule complexes using two or three fragments, Salvador,P.; Duran,M.; Dannenberg,J.J.;, J. Phys. Chem. A 106 (2002) 6883-6889    
352. 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.    
353. Isomerizations versus fragmentations of glycine radical cation in gas phase, Simon,S.; Sodupe,M.; Bertran,J., J. Phys. Chem. A 106 (2002) 5697-5702    
354. A Chemical Hamiltonian approach study of the basisi set superposition error changes on electron densities and one- and two-center energy components, Salvador,P.; Duran,M.; Fradera,X., J. Chem. Phys. 116 (2002) 6443-6457    
355. 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    
356. 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    
357. 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    
358. Electron Localization and Delocalization in Open-Shell Molecules, Fradera,X.; Solà,M., J. Comput. Chem. 23 (2002) 1347-1356    
359. 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    
360. 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    
361. Effect of counterpoise correction on the geometries and vibrational frequencies of hydrogen bonded systems, Simon, S.; Bertran,J.; Sodupe,M., J. Phys. Chem. 105 (2001) 4359-4364    
362. Theoretical study of the structural and electronic properties of two-dimensionally polymerized fullerene clusters with 2, 3, 4, and 7 C60 molecules, Cabrera-Trujillo,J.M.; Robles,J.;, Physical Review B .64 (2001) 165408 1-6    
363. Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces, Paizs,B.; Salvador,P.; Császár A.G.; Duran, M.; Suhai,S.;, J. Comput. Chem. 22 (2001) 196-207    
364. 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    
365. 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    
366. 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    
367. 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    
368. 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    
369. 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    
370. On the effect of the BSSE on Intermolecular Potential Energy Surfaces. Comparison of a priori and a posteriori BSSE Correction Schemes, Salvador,P.; Paizs,B.; Duran,M.; Suhai,S.;, J. Comput. Chem. 22 (2001) 765-786    
371. Principios fundamentales de reactividad química basados en la estructura electrónica de las moléculas, Solà,M., An. Quim. 97 (2001) 12-18    
372. A new method for assessing similarities among atoms in molecules, Martí,J., Chem. Phys. 265 (2001) 263-271    
373. 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    
374. 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    
375. Second-Order ab initio Møller-Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) first hyperbolarizabilities of a Prototype Push-Pull Polyene., Jacquemin,D.; Champagne,B.; Perpète,E.A.; Luis,J.M.; Kirtman,B., J. Phys. Chem. A 105 (2001) 9748-9755    
376. One-and two-center energy components in the AIM theory, Salvador,S.; Duran,M.; Mayer,I., J. Chem. Phys. 115 (2001) 1153-1157    
377. Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties, Luis,J.M.; Duran,M.; Kirtman,B., J. Chem. Phys. 115 (2001) 4473-4483    
378. 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    
379. C-H…O H-Bonded complexes. How does basis set superposition error change their potential energy surfaces?, Salvador, P.; Simon, S.; Duran, M.; Dannenberg,J.J., J. Chem. Phys. 113 (2000) 5666-5674    
380. Theoretical Study of the Mechanism of Oxidative Addition of Allyl-Ammonium and -Iminium Salts to Low-Valent Metal Complexes.Rationalization of Selective C-N and N-H Bond Activation, Torrent,M.; Musaev, D.G.; Morokuma,K., Organometallics 19 (2000) 4402-4415    
381. Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates, Luis, J.M.; Duran, M.; Champagne, B.; Kirtman, B., J. Chem. Phys. 113 (2000) 5203-5213    
382. Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates, Luis, J.M. ; Champagne, B.; Kirtman, B., Int. J. Quantum Chem. - Special Issue: Thid Congress of the ISTCP - 80 (2000) 471-479    
383. Charge density concentration and electron-electron coalescence density in atoms and molecules, Fradera, X.; Duran, M.; Valderrama, E.; Ugalde, J.M., Phys. Rev. A 62 (2000) 034502, 1-4    
384. Effect of Basis Set Superposition Error on the electron density of molecular complexes, Salvador,P.; Fradera,X.; Duran,M.;, J. Chem. Phys. 112 (2000) 10106-10115    
385. Interpretation of Molecular Intracule and Extracule Density Distributions in terms of Valence Bond Structures: Application to two-electron systems, Fradera, X.; Duran, M.; Mestres, J.;, J. Phys. Chem. A 104 (2000) 8445-8454    
386. The [2+1] Cycloaddition of Synglet Oxycarbonylnitrenes to C60, Cases,M.; Duran,M.; Solà,M.;, J. Mol. Model 6 (2000) 205-212    
387. Efficient treatment of the effect of vibrations on Electrical, Magnetic, and Spectroscopic Properties, Kirtman,B.; Champagne,B.; Luis,J.M., J. Comput. Chem. 21 (2000) 1572-1588    
388. The Mapping of the Local Contributions of Fermi and Coulomb Correlation into intracule and extracule density distributions, Fradera, X.; Duran, M.; Mestres, J., J. Chem. Phys. 113 (2000) 2530-2543    
389. 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    
390. 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    
391. Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers, B. Champagne, J.M. Luis, M. Duran, J.L. Andrés, B. Kirtman, J. Chem. Phys. 112 (2000) 1011-1019    
392. 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    
393. 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    
394. Theoretical study of the second-order vibrational Stark effect, J. Martí, J. M. Luis, M. Duran, Mol. Phys. 98 (2000) 513-520    
395. Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3, and CH4/CH3- systems: on the electronic nature of the H (H-; H; H+) being transfered. II. Analisys of electron-pair interactions from intracule and extracule densities., Fradera, X.; Duran,M.; Mestres, J.;, Can. J. Chem. 78 (2000) 328-337    
396. Similarity-Driven Flexible Ligand Docking, Fradera, X.; Knegel, R.M.A.; Mestres, J;, Proteins 40 (2000) 623-636    
397. Atomic transferability within the exchange-correlation density, Fradera, X.; Duran, M.; Mestres, J., J. Comput. Chem. 21 (2000)1361-1374    
398. Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of Eckart conditions, their implementation, and their use in characterizing key vibrations, J.M. Luis, M. Duran, J.L. Andrés, B. Champagne, B. Kirtman, J. Chem. Phys. 111 (1999) 875-884    
399. BSSE-error-counterpoise corrected Potential Energy Surfaces. Application to the Hydrogen Peroxide ...X (X = F-, Cl-, Br-, Li+, Na+) Complexes, M. Daza, J.A. Dobado, J. Molina, P. Salvador, M. Duran, J.L. Villaveces, J. Chem. Phys. 110 (1999) 11806-11813    
400. The effect of counterpoise correction and relaxation energy term to internal rotation barriers: Application to the BF3···NH3 and C2H4···SO2 dimers, P. Salvador, M. Duran, J. Chem. Phys. 111 (1999) 4460-4465    
401. Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset and density functional theory levels, S. Simon, M. Duran, J.J. Dannenberg, J. Phys. Chem. A 103 (1999) 1640-1643    
402. The topological features of the intracule density of the uniform electron gas, X. Fradera, C. Sarasola, J.M. Ugalde, R.J. Boyd, Chem. Phys. Lett. 304 (1999) 393-398    
403. 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    
404. Effects of Chemical Substitution upon Excited State Proton Transfer.Fluoroderivatives of Salicylaldimine, M. Forés, S. Scheiner, Chem. Phys. 246 (1999) 65-74    
405. 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    
406. A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces, M. Forés, L. Adamowicz, J. Comput. Chem. 20 (1999) 1422-1431    
407. 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    
408. The Lewis model and beyond, X. Fradera, M.A. Austen, R.F.W. Bader, J. Phys. Chem. A 103 (1999) 304-314    
409. 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    
410. 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    
411. 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