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Results: 1477

David Robert, Ramon Carbó-Dorca
On the extension of quantum similarity to atomic nuclei: Nuclear quantum similarity
J. Math. Chem., 1998, 23, 327-351
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

Sílvia Simon, Miquel Duran
Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties
Journal of Molecular Structure: THEOCHEM, 1998, 455, 165-173
DOI: 10.1016/S0166-1280(98)00114-6
Keywords: Ab initio theory, Chemical bonding

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

ChristianSilvio Pomelli, Jacopo Tomasi, Miquel Solà
Theoretical Study on the Thermodynamics of the Elimination of Formic Acid in the Last Step of the Hydrogenation of CO2 Catalyzed by Rhodium Complexes in the Gas Phase and Supercritical CO2
Organometallics, 1998, 17, 3164-3168
DOI: 10.1021/om9711279

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