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Results: 1837

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

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

David Robert, Ramon Carbó-Dorca
A Formal Comparison between Molecular Quantum Similarity Measures and Indices
J. Chem. Inf. Comput. Sci., 1998, 38, 469-475
DOI: 10.1021/ci970105u
Keywords: Molecular similarity

David Robert, Ramon Carbó-Dorca
Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL Model
J. Chem. Inf. Comput. Sci., 1998, 38, 620-623
DOI: 10.1021/ci970121r
Keywords: Molecular similarity