Selected list of publications of the IQC, Research Group M4

Papers selected, Research Group M4

"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)

Structural dependencies of protein backbone 2JNC couplings, Juranic, N.; Dannenberg, J. J.; Cornilescu, G.; Salvador, P.; Atanasova, E.; Hee-Chul, A.; Macura, S.; Markley,J. L.; Prendergast, F. G., Protein Science (Accepted)

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)

Hückel’s [4n+2] rule through electronic delocalization measures., Feixas, F.; Matito, E.; Solà, M.; Poater, J., J. Phys. Chem. A (Accepted)

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing, Kirtman, B.; Luis, J.M., J. Chem. Phys. (Accepted)

Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion, Poater, J.; Solà, M.; Bickelhaupt, F.M., Int. J. Chem. Mod. (Accepted)

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

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.

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

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

Diez años del programa ICREA, Cañete, J.F.; Salvador, P.; Solà, M., AnQuím. 107 (2011) 112-113

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

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.

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

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

Nuclear Shieldings with the SSB-D Functional, Armangué, Ll.; Solà, M.; Swart, M., J. Phys. Chem. A 115 (2011) 1250–1256

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

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

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

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

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

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

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

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

Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28, Skwara, B.; Gora, RW.; Zalesny, R.; Lipkowski, P.; Bartkowiak, W.; Reis, H.; Papadopoulos, MG.; Luis, JM.; Kirtman, B., J. Phys. Chem. A, 115 (2011) 10370–10381

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

Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures, Feixas, F.; Matito, E.; Poater, J.; Solà, M., J. Phys. Chem. A, 115 (2011) 13104-13113

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

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

Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + 1/2) rule, Poater, J.; Solà, M., Chem. Commun., 47 (2011) 11647-11649

Measuring electron sharing between atoms in first-principle simulations, La Penna, G.; Furlan, S.; Solà, M., Theor Chem Acc 130 (2011) 27-36

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

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

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

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

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

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

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

Electron transfer from aromatic amino acids to guanine and adenine radical cations in pi stacked and T-shaped complexes., Butchosa, C.; Simon, S.; Voityuk, A., Org. Biomol. Chem. 8 , 8 (2010) 1870-1875

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

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

Spin-state splittings of iron(II) complexes with trispyrazolyl ligands, Güell, M.; Solà, M.; Swart, M., Polyhedron, 29 , 1 (2010) 84-93

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

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

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

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

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

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

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

Bonding Analysis of the [C2O4](2+) Intermediate Formed in the Reaction of CO22+ with Neutral CO2, Feixas, F.; Ponec, R.; Fiser, J.; Roithova, J.; Schroder, D.; Price, S.D., J. Phys. Chem. A, 114 , 24 (2010) 6681-6688

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

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

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

Corrigendum, Osuna, S.; Swart, M.; Solà, M., Chem.-A Eur. J. 16 (2010) 3871–3878

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

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

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

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

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

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

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

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

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

Magnetizabilities at self-interaction corrected density functional theory level, Johanson, M.P., Swart, M., J. Chem. Theory Comput. 2010, 6, 3302-3311

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

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

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.

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

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

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

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

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

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

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

Benign Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil. A Computational Study, Kobylecka, M.; Migani, A.; Asturiol, D.; Rak, J.; Blancafort, L., J. Phys. Chem. A, 113 , 19 (2009) 5489-5495

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

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

Chemical bonding and aromaticity in metalloporphyrins(1,2), Feixas, F.; Solà, M.; Swart, M., Can. J. Chem. 87 , 7 (2009) 1063-1073

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

Domain Averaged Fermi Hole Analysis for Open-Shell Systems, Ponec, R.; Feixas, F., J. Phys. Chem. A, 113 , 19 (2009) 5773-5779

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

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

Dynamics of Si-H-Si Bridges in Agostically Stabilized Silylium Ions, Tussupbayev, S.; Nikonov, G.I.; Vyboishchikov, S.F., J. Phys. Chem. A, 113 , 7 (2009) 1199-1209

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

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

Linear and Nonlinear Optical Properties of (60) Fullerenen Derivatives, Loboda, O.; Zalesny, R.; Avramopoulos, A.; Luis, J.M.; Kirtman, B; Tagmatarchis, N.; Reis, H.; Papadopoulos, M.G., J. Phys. Chem. A 113 , 6 (2009) 1159-1170

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

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

Peculiarities of Multiple Cr-Cr Bonding. Insights from the Analysis of Domain-Averaged Fermi Holes, Ponec, R.; Feixas, F., J. Phys. Chem. A, 113 , 29 (2009) 8394-8400

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

Dissecting the Hindered Rotation of Ethane, Asturiol, D.; Salvador, P.; Mayer, I., ChemPhysChem, 10 , 12 (2009) 1987-1992

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

Convergence Acceleration Techniques for Non-Hermitian SCF Problems, Salvador, P., Int. J. Quantum Chem. 109 , 11 (2009) 2564-2571

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

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

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

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

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

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

Photophysics of the pi,pi* and n,pi* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics, Asturiol, D.; Lasorne, B.; Robb, M.A.; Blancafort, L., J. Phys. Chem. A, 113 , 38 (2009) 10211-10218

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

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

Thermochemistry of Pt-fullerene complexes: semiempirical study., Voityuk, A., J. Phys. Chem. A, 113 , 43 (2009) 11801-11808

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

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

Stabilization of radical anion states of nucleobases in DNA, Voityuk, A., Phys. Chem. Chem. Phys. 11 , 45 (2009) 10608-10613

Effective atomic orbitals for fuzzy atoms, Mayer, I.; Salvador, P., J. Chem. Phys. 130 , 23 (2009) 234106

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

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

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

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

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

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

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

Switching between OPTX and PBE exchange functionals, Swart, M.; Solà, M.; Bickelhaupt, F.M., J. Comp. Meth. Sci. Engin. 9 (2009) 69-77

Metales, disolventes, proteínas: la importancia del entorno químico, Swart, M.; Solà, M.; Osuna, S.; Poater, J., LifeSciencesLab, 5 (2009) 50-53

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Buckycatcher. A new opportunity for charge transfer mediation ?, Voityuk, A.A.; Duran, M., J. Phys. Chem. C 112 (2008) 1672-1678

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

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

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

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

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

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

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.

Conformations of poly{G}-poly{C} pi stacks with high hole mobility, Voityuk, A.A., J. Chem. Phys. 128 (2008) 045104-1 - 045104-06

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

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.)

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

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

Comment to "A new population analysis: Dipole-moment-conserving charge-set", Matito, E., Chem. Phys. Lett. 451 (2008) 169-170

QUILD: QUantum-regions Interconnected by Local Descriptions, Swart, M.; Bickelhaupt, F.M., J Comput Chem 29 (2008) 724–734

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

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

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

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

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

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

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

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

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

Accurate spin-state energies for iron complexes, Swart, M., J. Chem. Theor. Comp. 4 (2008) 2057-2066

Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers, Bickelhaupt, F.M.; Solà, M.; Fonseca-Guerra, C., J. Comput. Chem. 28 (2007) 238-250

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

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

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

Theoretical study of the catalytic mechanism of catechol oxidase, Güell, M.; Siegbahn, Per E.M., J. Biol. Inorg. Chem. 12 (2007) 1251–1264

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

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

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

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

Nucleophilic Substitution at Phosphorus Centers (SN2@P), Van Bochove, M.; Swart, M.; Bickelhaupt, F.M., ChemPhysChem 8 (2007) 2452-2463

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

Successes and Failures of Enhancing the Bridge Between Secondary and Higher Education. Project Laquimica.Net, Duran, M.; Besalú, E.; Planas, M.; Duran, J., Proc. INTED2007 Ed.by L.Gomez, D.Marti Belenguer, I.Candel Torres International Association of Technology, Education and Development IATED, Valencia

Fluctuation of the electronic coupling in DNA. Multistate versus two-state model, Voityuk, A.A., Chem. Phys. Letters 439 (2007) 162-165

How to Switch the Direction of Photoinduced Charge Injection into DNA?, Voityuk, A.A., J. Phys. Chem. 111 (2007) 7207-7210

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

Energetics of Cytosine Singlet Excited-State Decay Paths—A Difficult Case for CASSCF and CASPT2, Blancafort, L., Photochem. Photobiol. 83 (2007) 603-610

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

MS-CASPT2 Calculation of Excess Electron Transfer in Stacked DNA Nucleobases, Blancafort, L.; Voityuk, A.A., J. Phys. Chem. A 111 (2007) 4714-4719

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

Charge-on-site scheme to estimate the electronic coupling in electron transfer systems Journal, Voityuk, A.A., Chem. Phys. Lett. 451(2007) 153-157

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

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

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

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

Blogging as an Educational Tool in Chemistry: Why it Works for some Students and does not for others, Duran, M.; Guillaumes, L., Proc. INTED2007 Ed.by L.Gomez, D.Marti Belenguer, I.Candel Torres International Association of Technology, Education and Development IATED, Valencia

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

Modeling thymine photodimerizations in DNA: Mechanism and correlation diagramas, Blancafort, L.; Migani, A., J. Am. Soc. Chem. 129 (2007) 14540-14541

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

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

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

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

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

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.

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.

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

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

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")

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

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

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.

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

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

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

DFT study of the hydride exchange in binuclear ruthenium complex, Tussupbayev, S.; Vyboishchikov, S.F., Organometallics 2007, 26 (2007) 56-64

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

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

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

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

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

Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity, Poater, J.; Bickelhaupt, F.M.; Solà, M., J. Phys. Chem. A 111 (2007) 5063-5070

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

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

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

Bond centred functions in relativistic and non-relativistic calculations for diatomics, Matito,E.; Kobus,J.; Styszynski,J, Chem. Phys. 321 (2006) 277-284

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

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

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

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

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

Excited-state potential energy surface for the photophysics of adenine, Blancafort,L., J. Amer. Chem.Soc. 128 (2006) 210-219

Electronic Coupling Mediated by Stacked [Thymine-Hg-Thymine] Base Pairs, Voityuk, A.A., J. Phys.Chem. B 110 (2006) 21010-21013

Linear Response functions for a vibrational configuration interaction state, Christiansen, O.; Kongsted, J.; Luis, J.M., J. Chem. Phys. 125 (2006) 214309

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

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

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

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

Assessment of semiempirical methods for the computation of charge transfer in DNA p-stacks, Voityuk, A.A., Chem. Phys. Lett. 427 (2006) 177-180

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

El doctor Josep Estalella a Girona: fa cent anys, Miró, J., Revista de Girona 233 (2005) 40-43

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.

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

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

"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

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

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

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

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

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

Optimization of Strong and Weak Coordinates, Swart, M.; Bickelhaupt, F.M., Int. J. Quant. Chem.106 (2006) 2536-2544

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

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

DRF90: a Polarizable Force Field, Swart, M.; Van Duijnen, P.T., Molec. Simul. 32 (2006) 471-484

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

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.

Un món material avançat i sostenible. La recerca en química, Duran, M., Revista de Girona 234 (2006) 82-87

Effect of proton transfer on the electronic coupling in DNA, Rak,J.; Makowska,J.; Voityuk,A.A., Chem. Phys. 325 (2006) 567-574

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

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

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.

Ab initio energy partitioning at the correlated level, Vyboishchikov, S.F.; Salvador, P., Chem. Phys. Letters 430 (2006) 204-209

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

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

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

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

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

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

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

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

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

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

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)

Electron Localization Function at Correlated Level, Matito,E.; Silvi,B.; Duran,M.; Solà,M., J. Chem. Phys.125 (2006) 024301

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

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

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

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

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

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

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

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

CASSCF/CAS-PT2 Study of hole transfer in stacked DNA nucleobases, Blancafort,L.; Voityuk,A., J. Phys. Chem. A 110 (2006) 6426-6432

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

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

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

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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

DFT Energy Decomposition into One- and Two-Atom Contributions, Vyboishchikov,S.F.; Salvador,P.; Duran,M., J. Chem. Phys. 122 (2005) 244110

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

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

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

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

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

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

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

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

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

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)

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:

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

Electronic Couplings in DNA ð-Stacks: Multistate Effects, Voityuk, A.A., J. Phys. Chem. B 109 (2005) 17917-17921

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

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

Estimates of electronic coupling for excess electron transfer in DNA, Voityuk,A.A.;, J. Chem. Phys. 123 (2005) 034903

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

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

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

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

Chemical Bonding in Transition Metal Carbene Complexes., Frenking,G.; Solà,M.; Vyboishchikov,S.F., J. Organometallic Chem. 690 (2005) 6178-6204

Are Radical Cation States Delocalized over GG and GGG Hole Traps in DNA?, Voityuk,A.A., J. Phys. Chem. B 109 (2005)10793-10796

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

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

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

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

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

Introduction - EDITORIAL, Duran,M.; Solà,M.; Besalú,E., J. Mol. Struct. - Special Issue in Honor of Prof. R. Carbó-Dorca. THEOCHEM 727 (2005) 13

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

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

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

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

Recuperació per mètodes electroquímics del plom utilitzat en experiències sintètiques, Dalmau, J.; Serra, J.; Miró, J.; Duran,J., Sci. Ger. 26 (2003)103-107

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

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

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.

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

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

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

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

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

Analysis of Electronic Delocalization in Buckminsterfullerene (C60), Poater,J.; Duran,M.; Solà,M., Int. J. Quant. Chem. 98 (2004)361-366

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

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

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

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

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

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

Counterpoise-corrected Potential Energy Surfaces for Dihydrogen Bonded Systems, Hugas,D.; Simon,S.; Duran,M, Chem. Phys. Lett. 386 (2004) 373-376

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

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

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

Overlap Populations, Bond Orders and Valences for "Fuzzy" Atoms, Mayer, I.; Salvador, P., Chem . Phys. Lett. 383 (2004) 368-375

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

Les TIC i la recerca: unes passes endavant i alguna enrere, Duran,M., Teraflop 74 (2004) 5

Energy Partitioning for Fuzzy Atoms, Salvador,P.; Mayer,I., J. Chem. Phys. 120 (2004) 5046-5052

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters, Salvador,P.; Szczesniak,M.M.;, J. Chem. Phys. 118 (2003) 537-549

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

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

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

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

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

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

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

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

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

L'impacte del CESCA en la producció científica, Duran,M., Teraflop 73 (2003) 6-7

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

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

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)

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

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.

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

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

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

La radiació del cos negre i el treball de Planck, Miró, J., Sci. Ger. 26 (2003)109-145

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

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

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

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

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

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

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

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.

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

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

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

Vibration and two-photon absorption, Bishop,D.M.; Luis,J.M.; Kirtman,B., J. Chem. Phys. 116 (2002) 9729-9739

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

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

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

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

Isomerizations versus fragmentations of glycine radical cation in gas phase, Simon,S.; Sodupe,M.; Bertran,J., J. Phys. Chem. A 106 (2002) 5697-5702

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.

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

Electron Localization and Delocalization in Open-Shell Molecules, Fradera,X.; Solà,M., J. Comput. Chem. 23 (2002) 1347-1356

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

Principios fundamentales de reactividad química basados en la estructura electrónica de las moléculas, Solà,M., An. Quim. 97 (2001) 12-18

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

One-and two-center energy components in the AIM theory, Salvador,S.; Duran,M.; Mayer,I., J. Chem. Phys. 115 (2001) 1153-1157

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

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

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

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

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

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

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

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

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

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

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

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

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

A new method for assessing similarities among atoms in molecules, Martí,J., Chem. Phys. 265 (2001) 263-271

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

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

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

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

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

Similarity-Driven Flexible Ligand Docking, Fradera, X.; Knegel, R.M.A.; Mestres, J;, Proteins 40 (2000) 623-636

Theoretical study of the second-order vibrational Stark effect, J. Martí, J. M. Luis, M. Duran, Mol. Phys. 98 (2000) 513-520

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

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

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

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

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

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

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

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

The [2+1] Cycloaddition of Synglet Oxycarbonylnitrenes to C60, Cases,M.; Duran,M.; Solà,M.;, J. Mol. Model 6 (2000) 205-212

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

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

Atomic transferability within the exchange-correlation density, Fradera, X.; Duran, M.; Mestres, J., J. Comput. Chem. 21 (2000)1361-1374

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

The Lewis model and beyond, X. Fradera, M.A. Austen, R.F.W. Bader, J. Phys. Chem. A 103 (1999) 304-314

Effects of Chemical Substitution upon Excited State Proton Transfer.Fluoroderivatives of Salicylaldimine, M. Forés, S. Scheiner, Chem. Phys. 246 (1999) 65-74

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

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

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

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

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

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

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

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

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

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

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

Potential energy surface of cyclooctatetraene, J.L. Andrés, O. Castaño, A. Morreale, R. Palmeiro, R. Gomperts, J. Chem. Phys. 108 (1998) 203-207

Exploring the Rayleigh-Ritz variational principle, E. Besalú, J. Martí, J. Chem. Educ. 75 (1998) 105-107

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions. Aplication to HF, CH4, CF4 and SF6-, J.M. Luis, J. Martí, M. Duran, J.L. Andrés, B. Kirtman, J. Chem. Phys. 108 (1998) 4123-4130

3D Molecular similarity methods: Application to modeling HIV-1 reverse transcriptase inhibitor binding, D.C. Rohrer , J. Mestres, in "P.W. Codding (Ed.) Structure-based drug design: Experimental and computational approaches, NATO ASI Series E. Vol. 352, Dordrecht. Pg 211-222

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

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

Second order QSM from intracule and extracule densities, X. Fradera, M. Duran, J. Mestres, Theor. Chem. Acc. 99 (1998) 44-52

Low-lying electronic states and molecular structure of Fe2O2, Z. Cao, M. Duran, M. Solà, J. Chem. Soc., Faraday Trans. 94 (1998) 2877-2881

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities, D.M. Bishop, J.M. Luis, B. Kirtman, J. Chem. Phys. 108 (1998) 10013-10017

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

Simple finite field method for calculation of satatic and dynamic vibrational hyperpolarizabilities: curvature contributions, B. Kirtman, J.M. Luis, D.M. Bishop, J. Chem. Phys. 108 (1998) 10008-10012

A density functional study of the [2+3] versus [2+2] addition of ethylene to chromium-oxygen bonds in chromyl chloride, M. Torrent, L. Deng, T. Ziegler, Inorg. Chem. 37 (1998) 1307-1314

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

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

Floating basis functions in ab initio MO calculations: Performance of the DIIS method and computation of vibrational contributions to electric properties, S. Simon, M. Duran, J. Mol. Struct. Theochem 455 (1998) 165-173

Comparison of quantum similarity measures derived from one-electron, intracule and extracule densities, X. Fradera, M. Duran, J. Mestres, Adv. Molec. Simil. Vol. 2 pg. 215-243. JAI Press, 1998 ISBN: 0-7623-0258-5

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

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

Theoretical study on the ground and excited states of chromyl fluoride (CrO2F2), M. Torrent, M. Duran, M. Solà, Sci. Gerun. 23 (1998) 5-16

A Molecular Field-Based Similarity Approach to Pharmacophoric Pattern Recognition, J. Mestres, D.C. Rohrer, G.M. Maggiora, J. Mol. Graphics & Mod. 15 (1997) 114-121

Low-Lying Electronic States and Molecular Bonding of FeO2 and FeO2-, Z. Cao, M. Duran, M. Solà, Chem. Phys. Lett. 274 (1997) 411-421

A QMS analysis of changes in molecular electron density caused by basis set flotation and electric field application, S. Simon, M. Duran, J. Chem. Phys. 107 (1997) 1529-1535

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

Pyrrolodiazynes .4. Structure and chemistry of 3,4-dihydropyrrolo[1,2-A]pyrazine, JM. Minguez, I. Castellote,JJ. Vaquero, JLG Navio, J. Alvarezbuilla, O.Castaño, JL. Andres, Tetrahedron. 53 (1997) 9341-9356

Enric Canadell i la química teòrica, J. Miró, E. Vázquez, Revista de Girona 185 (1997) 50-55

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

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

Electrostatic Interactions Based upon Floating Basis Ab Initio Calculations. The Water Pentamer, J.J. Dannenberg, S. Simon, M. Duran, J. Phys. Chem. A 101 (1997) 1549-1554

MIMIC: A Molecular-Field Matching program. Exploiting Applicability of Molecular Similarity Approaches, J. Mestres, D.C. Rohrer, G.M. Maggiora, J. Comput. Chem. 18 (1997) 934-954

Nuclear Relaxation and Vibrational Contributions to the Static Electrical Properties of Polyatomic Molecules: Beyond the Hartree-Fock Approximation, J.M. Luis, J. Martí, M. Duran, J.L. Andrés, Chem. Phys. 217 (1997) 29-42

A Systematic and Feasible Method for Computing Nuclear Contributions to Electrical Properties of Polyatomic Molecules, J.M. Luis, M. Duran, J.L. Andrés, J. Chem. Phys. 107 (1997) 1501-1512

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

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

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

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules, X. Fradera, M. Duran, J. Mestres, J. Chem. Phys. 107 (1997) 3576-3583

Els drets humans i les ciències experimentals, J. Miró, UdG-ICE. Girona 1996. 59-60

El compromís social del científic, J. Miró, Fundació Catalana per a la Recerca 1 (1996) 37-38

How Does Basis Set Superposition Error Change the Potential Surfaces for Hydrogen-Bonded Dymers?, S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105 (1996) 11024-11031

Pyrrolodiazines II. Structure and Chemistry of Pylorro [1,2-a) pyrazyne and 1,3-Dipolar Cycloaddition of its Azomethine Ylides, J.M. Mínguez, M.I. Castellote, J.J. Vaquero, J.L. García-Navío, J. Alvarez-Builla, O. Castaño, J.L. Andrés, J. Org. Chem. 61 (1996) 4655-4665

Influencias cósmicas sobre el clima terrestre, J. Miró, J. Soler, Ens. Ciencias Tierra 32 (1996) 73-79

Panorama de la ignorancia, J. Miró, Alambique 9 (1996) 101-107

Emili Ros Rahola, gastroenteròleg, J. Miró, E. Vázquez, Revista de Girona 178 (1996) 54-61

Characterization of the Transition State for The Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes, J. Mestres, M. Duran, J. Bertran, Bioorganic Chem. 24 (1996) 69-80

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

Synthesis of the 1-Alkoxy-1,3-Dienes by Means of Transetherification, C. Segura, M. Ventura, J. Martí, M. Duran, Sci. Gerun. 22 (1996) 73-77

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

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

Conformational Analysis from the viewpoint of Molecular Similarity, J.M. Oliva, R. Carbó-Dorca, J. Mestres, Adv. Molec. Simil. Vol. 1 pg. 135-165. JAI Press, 1996 ISBN: 0-7623-0131-7

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

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

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

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

Comparative Bader analysis between the CH3HCH3(-), CH3HCH3(.) and CH·HCH·(+) systems: on the electronic nature of the hydrogen (H-; H.; H+) being transferred, J. Mestres, M. Duran, J. Bertrán, Can. J. Chem. 74 (1996) 1253-1262

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

Azonia Derivatives of the Gamma-Carboline System. A New Class of DNA Intercalators, Molina-A Vaquero-JJ Garcianavio-JL Alvarezbuilla-J Rodrigo-MM Castano-O Andres-JL, Bioorg. and Med. Chem. Lett. 6 (1996) 1453-1456

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

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

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

Quantitative Valence-Bond Computations of Curve Crossing Diagrams for a Hydride Transfer Model Reaction: CH4+CH3+->CH3+ + CH4, J. Mestres and P.C. Hiberty, New J. Chem., 20 (1996) 1213-1220

Testing the applicability of density funcional theory to zinc dihalides, M. Torrent, M. Solà, M. Duran, Sci. Gerun. 21 (1995) 185-193

A floating function, ab initio study of molecular and electrical properties of field-perturbed NaCl and KCl ion-pairs, S. Simon, M. Duran, J. Miró, Sci. Gerun. 21 (1995) 175-183

First-order molecular descriptors for molecular steric similarity, J. Mestres, M. Solà, R. Carbó, Sci. Gerun. 21 (1995) 165-173

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

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)

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

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

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)

Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems, J. Mestres and G. E. Scuseria, J. Comput. Chem. 16 (1995) 729-742

Synthesis of fused perimidinium derivatives and investigation of their structure by ab initio calculations, I. Santisteban, J. Siro, J.J. Vaquero, J.L. García-Navio, J. Alvarez-Builla, O. Castaño i J.L. Andrés, J. Org. Chem. 60 (1995) 5667-5672

Is there a Hydride Transfer between N2OH+ and Saturated Hydrocarbons?, J. Mestres, M. Duran, J. Bertrán, E. Ballesteros, M. Herreros and J. L. Abboud, Chem. Phys. 192 (1995) 99-110

Els estudiants de la Universitat de Girona, J. Miró, Revista de Girona 172 (1995) 54-55

Kinetic isotope effects as a guide to transition state geometries for the intramolecular cope and ylide elimination reactions. An ab initio MO study, R.D. Bach, C. González, J.L. Andrés, H.B. Schlegel, J. Org. Chem. 60 (1995) 4653-4656

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

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

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

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

The effect of substituents on the deprotonation energy of selected primary, secondary, and tertiary alcohols, J. Mestres, M. Duran, J. Bertrán, I.G. Csizmadia, J. Mol. Struct. Theochem 358 (1995) 229-249

Josep Cuadras i les probabilitats multivariants, J. Miró, E. Vázquez, Revista de Girona 168 (1995) 58-62

Josep Carreras i l’evolució dels enzims, J. Miró, E. Vázquez, Revista de Girona 170 (1995) 46-51

Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy, J.M. Luis, J. Martí, M. Duran and J.L. Andrés, J. Chem. Phys. 102 (1995) 7573-7583

On the Validity of Marcus' Relationship for Dissociative Electron Transfer Reactions in Solutions, V.Pérez, J.M.Lluch i J. Bertrán, J. Mol. Liq. 60 (1994) 147-160

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.

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

Perturbed infrared spectrum and vibrational vibrational to electric properties of CO2: An ab initio study, J.L. Andrés, J. Martí, J. Bertran, M. Duran, J. Phys. Chem. 98 (1994) 2803-2808

Ramon Carbó i la semblança molecular quàntica, J. Miró, E. Vàzquez, Revista de Girona 163 (1994) 64-69

Transition State Structures: from Gas Phase to solution, J. Bertrán, J.M. Lluch, A. González-Lafont, V. Dillet i V. Pérez, Am. Chem. Soc. symposium Series 568, "Structure and Reactivity in Aqueous Solution. Characterization of Chemical amd Biological Systems". Editors C.J. Cramer i D.G. Truhlar, N. York 1994, pp. 168-180

Vibrational stark effect and vibrational static electric properties of N2O, J.L. Andrés, J. Bertran, M. Duran, J. Martí, Int. J. Quantum Chem. 52 (1994) 9-15

Transition state structure of the formic acid isomeric reaction in solution, J.L. Andrés, A. Lledós, J. Bertran, Chem. Phys. Lett. 223 (1994) 23-26

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

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

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

A model for adhesion-producing interactions of zinc oxide surfaces with alcohols, amines and alkenes, R.D. Bach, J.L. Andrés, J.E. Winter, H.B. Schlegel, J. Ball i J. Holubka, J. Adhesion Sci. and Technol. 8 (3) (1994) 249-259

A model for the free radical and electrophilic hydroxylation of bicyclo[2.1.0]pentane, R.D. Bach, H.B. Schlegel, J.L. Andrés i C. Sosa, J. Amer. Chem. Soc. 116 (1994) 3475-3482

A Monte Carlo simulation of the Electrochemical Reduction of Alkyl Halides in Water. On the Validity of Marcus' Relationship, V.Pérez, J.M.Lluch i J. Bertrán, J. Amer. Chem. Soc. 116 (1994) 10117-10123

Les funcions flotants en càlculs ab initio, M . Duran i S. Simon, Sci. Gerun. 20 (1994) 95-108

The IR spectrum of CH4 perturbed by electric fields. A high quality SCF study, J. Martí, J.L. Andrés, J. Bertran, M. Duran, An. Fis. (1994) 176-180

Ab Initio Electronic Analysis of the Hydride Transfer in the [CH3-H-CH3]+ System, J. Mestres, M. Duran and J. Bertrán, Theoret. Chim. Acta 88 (1994) 325-338.

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

Structure and reactivity of diamidoiron(III) hydroperoxide. The mechanism of oxygen atom transfer to ammonia, R.D. Bach, J.L. Andrés i H.B. Schlegel, J. Amer. Chem. Soc. 115 (1993) 10237-10246

Theoretical model for electrophilic oxygen atom insertion into hydrocarbon, R.D. Bach, J.L. Andrés, M.D. Su i J.J.W. McDouall, J. Amer. Chem. Soc. 115, (1993), 5768-5775

Polarized pi-Frontier Molecular Orbitals. A Method for Predicting Diastereofacial Selectivities, X.L. Huang, J.J. Dannenberg, M. Duran i J. Bertrán, J. Amer. Chem. Soc. 115 (1993) 4024-4030

A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier, R.D. Bach, M.D. Su, E. Aldabbagh, J.L. Andrés i H.B. Schlegel. , J. Amer. Chem. Soc. 115 (1993) 10237-10246

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.

Molecular Electric Properties: accounting for nuclear and vibrational Relaxation. An ab Initio Study on HF, CH4 and C2H4, J. Martí, J.L. Andrés, J. Bertrán i M. Duran, Mol. Phys. 80 (1993) 625-633

Ab initio Study of the Coordination Modes of Tetrahydroborato Ligands: What is the Actual Structure of the Ti(BH4)3(PMe3)2 complex ?, F. Volatron, M. Duran, A. Lledós i Y. Jean, Inorg. Chem. 32 (1993) 951-954

Intrisic Reaction Coordinate of Perturbed Potential Energy Surfaces: construction of Perturbed Energy Profiles, J. Mestres i M. Duran, Int. J. Quantum Chem. 47 (1993) 307-317.

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration, J. Martí i D.M. Bishop, J. Chem. Phys. 99 (1993) 3860

Ab initio Theoretical study on Geometries, Chemical bonding, and ifrared and electronic spectra of the M2O72- (M=Cr, Mo, W) Anions, J. Mestres, M. Duran, P. Martín-Zarza, E. Medina de la Rosa, i P. Gili, Inorg. Chem. 32 (1993) 4708-4713

Analysis of the hydride transfer in the [CH3-H-CH3]+ system in terms of valence bond structures, J. Mestres, A. Lledós, M. Duran i J. Bertrán, J. Mol. Struct. Theochem 260 (1992) 259-272

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.

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.

Ab initio calculations on the Rh(PH3)3Cl system. Influence of the basis set, F. Maseras, M. Duran, A. Lledós i J. Bertrán, J. Chem. Soc., Faraday Trans. (1992) 1111-1117

Etude Théorique du mode de coordination des ligands borohydrures: complexe Sc(BH4)3(PH3)2, A. Lledós, M. Duran, Y. Jean, i F. Volatron, Bull. Soc. Chim. France. 129 (1992) 216-220.

Theoretical study of the reactions of ethylene oxide and ammonia. A model study of the epoxy adhesive curing mechanism, J. Holubka, R.D. Bach i J.L. Andrés, Macromolecules 25 (1992) 1189-1192

Electronic structure and reactivity of dioxirane and carbonyl oxide, R.D. Bach, J.L. Andrés, A.L. Owensby, H.B. Schlegel i J.J.W. McDouall, J. Amer. Chem. Soc. 114 (1992) 7207-7217

Vibrational Stark Effect: Theoretical Determination through the semiempirical AM1 method, J. Martí, A. Lledós, J. Bertrán i M. Duran, J. Comput. Chem. 13 (1992) 821-829

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.

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

Intramolecular atom exchange of atoms between molecular hydrogen and hydride ligands in cis-[Fe(PR3)4H(H2)]+ complexes. An ab initio theoretical study, F. Maseras, M. Duran, A. Lledós i J. Bertrán, J. Amer. Chem. Soc. 114 (1992) 2922-2928

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.

A theoretical study of the mechanism of dimerization of carbodiimides N,C-disubstituted, J. Bertrán, A. Oliva, M. Duran, J. Jose, P. Molina, M. Alajarín, C. López Leonardo i J. Elguero, J. Chem. Soc., Perkin Trans. 2, (1992) 299-304

Mechanism of oxygen atom transfer from oxaziridine to a lithium enolate. A theoretical study, R.D. Bach, J.L. Andrés i F.A. Davis, J. Org. Chem. 57 (1992) 613-618

An example on modelling the active site of an enzyme by means of supercomputers: carbonic anhydrase, M. Duran, in "Jornades de Supercomputació a Catalunya - CATSUPERCOMP" Ed. Fundació Catalana de la Recerca, Barcelona, 1992; pp 95-102.

Corrections, additions and suggestions to secretaria@iqc.udg.es