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JosepMaria Anglada, Emili Besalú, JosepMaria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane
J. Comput. Chem., 1999, 20, 1130-1137
Ab initio theory, Computational chemistry, Reaction mechanisms

Lluís Amat, Ramon Carbó-Dorca
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis‐diamminedichloroplatinum(II) complex as an application example
J. Comput. Chem., 1999, 20, 911-920
DOI: 10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO;2-O
OpenAccess: –
Keywords: Molecular similarity

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
OpenAccess: –
Keywords: Molecular similarity

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
OpenAccess: –
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
OpenAccess: –
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
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