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Results: 1751

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

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

X. Gironés, L. Amat, R. Carbó-Dorca
Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships
SAR and QSAR in Environmental Research, 1999, 10, 545-556
DOI: 10.1080/10629369908033223

Keywords: Molecular similarity

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

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill
Remarks on large-scale matrix diagonalization using a Lagrange-Newton-Raphson minimization in a subspace
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 1999, 103, 163-166
DOI: 10.1007/s002140050527

Maricel Torrent
Novel mechanistic proposal for the Dtz reaction derived from a density functional study: the chromahexatriene route
Chem. Commun., 1998, 0, 999-1000
DOI: 10.1039/a709126e