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Results: 1751

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

Lluís Amat, Ramon Carbó-Dorca, Robert Ponec
Molecular quantum similarity measures as an alternative to log P values in QSAR studies
J. Comput. Chem., 1998, 19, 1575-1583
DOI: 10.1002/(SICI)1096-987X(19981115)19:14<1575::AID-JCC3>3.0.CO;2-G
OpenAccess: –
Keywords: Molecular similarity

Emili Besalú, Josep Maria Bofill
Calculation of clustered eigenvalues of large matrices using variance minimization method
J. Comput. Chem., 1998, 19, 1777-1785
DOI: 10.1023/A:1019177426169
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
Tagged sets, convex sets and quantum similarity measures
J. Math. Chem., 1998, 23, 353-364
DOI: 10.1023/A:1019185627987
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
On the statistical interpretation of density functions: Atomic shell approximation, convex sets, discrete quantum chemical molecular representations, diagonal vector spaces and related problems
J. Math. Chem., 1998, 23, 365-375
DOI: 10.1023/A:1019189728895
OpenAccess: –
Keywords: Molecular similarity