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Maricel Torrent, Miquel Duran, Miquel Solà
Weighing Different Mechanistic Proposals for the Dtz Reaction: A Density Functional Study
J. Am. Chem. Soc., 1999, 121, 1309-1316
DOI: 10.1021/ja981162m

MaríaA. Aramendía, Fernando Lafont, Marcial Moreno-Mañas, Roser Pleixats, Anna Roglans
Electrospray Ionization Mass Spectrometry Detection of Intermediates in the Palladium-Catalyzed Oxidative Self-Coupling of Areneboronic Acids
J. Org. Chem., 1999, 64, 3592-3594
DOI: 10.1021/jo982210o

Sílvia Simon, Miquel Duran, J.J. Dannenberg
Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels
J. Phys. Chem. A, 1999, 103, 1640-1643
DOI: 10.1021/jp9842188
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory

M. Forés, Miquel Duran, Miquel Solà, L. Adamowicz
Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2-hydroxyvinyl)benzimidazole and 2-(2-hydroxyphenyl)imidazole
J. Phys. Chem. A, 1999, 103, 4413-4420
DOI: 10.1021/jp9844765

Marta Forés, Miquel Duran, Miquel Solà, Modesto Orozco, F. J. Luque
Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra
J. Phys. Chem. A, 1999, 103, 4525-4532
DOI: 10.1021/jp984773

Miquel Solà, Alejandro Toro-Labbé
The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions
J. Phys. Chem. A, 1999, 103, 8847-8852
DOI: 10.1021/jp990576e

Maricel Torrent, Miquel Solà, Gernot Frenking
Theoretical Study of Gas-Phase Reactions of Fe(CO)
Organometallics, 1999, 18, 2801-2812
DOI: 10.1021/om9810504

Sílvia Cerezo, Jordi Cortés, David Galvan, Juan-Manuel López-Romero, Marcial Moreno-Mañas, Roser Pleixats, Francesc X. Avilés, Francesc Canals, Anna Roglans
Application of matrix-assisted laser desorption/ionization time-of-flight mass spectrometry to the structure determination of medium and large macrocycles formed by palladium(0)-catalyzed allylation of arenesulfonamides, sulfamide, and cyanamide
Rapid Commun. Mass Spectrom., 1999, 13, 2359-2365
DOI: 10.1139/cjc-77-9-1476

Josep M. Luis, Miquel Duran, José L. Andrés, Benoít Champagne, Bernard Kirtman
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations
The Journal of Chemical Physics, 1999, 111, 875-884
DOI: 10.1063/1.479373
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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