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Results: 1229

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F[sup −], Cl[sup −], Br[sup −], Li[sup +], Na[sup +]) complexes
J. Chem. Phys., 1999, 110, 11806
DOI: 10.1063/1.479166

Pedro Salvador, Miquel Duran
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: Application to the BF[sub 3]⋯NH[sub 3] and C[sub 2]H[sub 4]⋯SO[sub 2] dimers
J. Chem. Phys., 1999, 111, 4460
DOI: 10.1063/1.479209

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I
J. Comput. Chem., 1999, 20, 1112-1129
DOI: 10.1021/jo982210o

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

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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