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Results: 1856

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Solà, Tom Ziegler
Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study
Revue canadienne de chimie, 1999, 77, 1476-1491
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

OpenAccess: –
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
OpenAccess: Link
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
OpenAccess: –
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
OpenAccess: –
Keywords: Molecular similarity

L. Amat, D. Robert, Emili Besalú, Ramon Carbo-Dorca
Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study
J. Chem. Inf. Model., 1998, 38, 624-631
DOI: 10.1021/ci9800108