Results: 874
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/jp9842188Keywords: 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: 10.1063/1.479373Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties
Marta Forés, Miquel Duran, Miquel Solà
Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species
Chemical Physics, 1998, 234, 1-19
DOI: 10.1016/S0301-0104(98)00165-7
Zexing Cao, Miquel Duran, Miquel Solà
Low-lying electronic states and molecular structure of Fe2O2
Faraday Trans., 1998, 94, 2877-2881
DOI: 10.1039/a803725f