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Results: 1430

Lluís Amat, Ramon Carbó-Dorca, Robert Ponec
Simple Linear QSAR Models Based on Quantum Similarity Measures
J. Med. Chem., 1999, 42, 5169-5180
DOI: 10.1021/jm9910728
Keywords: Molecular similarity

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

Robert Ponec, Lluís Amat, Ramon Carbó-Dorca
Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
J. Phys. Org. chem., 1999, 12, 447-454
DOI: 10.1002/(SICI)1099-1395(199906)12:6<447::AID-POC143>3.0.CO;2-7
Keywords: Molecular similarity

Miquel Costas, Antoni Llobet
Copper(I)-induced activation of dioxygen for the oxidation of organic substrates under mild conditions. An evaluation of ligand effects
Journal of Molecular Catalysis A: Chemical, 1999, 142, 113-124
DOI: 10.1016/S1381-1169(98)00278-7

Miquel Costas, Isabel Romero, M. Ángeles Martínez, Antoni Llobet, Donald T. Sawyer, Josep Caixach
FeCl2py4+ catalyzed transformation of aromatic amines by HOOH under mild conditions
Journal of Molecular Catalysis A: Chemical, 1999, 148, 49-58
DOI: 10.1016/S1381-1169(99)00057-6

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

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