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Results: 1412

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
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
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
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
Keywords: Molecular similarity

X. Gironés, L. Amat, R. Carbó-Dorca
A comparative study of isodensity surfaces using ab initio and ASA density functions
J. Mol. Graph. Model., 1998, 16, 190-196
DOI: 10.1016/S1093-3263(99)00009-1
Keywords: Molecular similarity

Jordi Mestres, Miquel Solà
Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C60
J. Org. Chem., 1998, 63, 7556-7558
DOI: 10.1021/jo981148s

Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
A comparative study of isodensity surfaces using ab initio and ASA density functions
Journal of Molecular Graphics and Modelling, 1998, 16, 190-196
DOI: 10.1016/S1093-3263(98)80003-X
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
A general survey of molecular quantum similarity
Journal of Molecular Structure: THEOCHEM, 1998, 451, 11-23
DOI: 10.1016/S0166-1280(98)00155-9
Keywords: Molecular similarity

Maricel Torrent, Miquel Duran, Miquel Solà
Density Functional Study on the Preactivation Scenario of the Dtz Reaction: Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step
Organometallics, 1998, 17, 1492-1501
DOI: 10.1021/om9704298

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