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Results: 1729

Pedro Martin-Zarza, Pedro Gili, Catalina Ruiz-Perez, Fernando V. Rodriguez-Romero, German Lotter, Juan M. Arrieta, Maricel Torrent, Jordi Mestres, Miquel Solà, Miquel Duran
Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate
Inorganica Chimica Acta, 1997, 258, 53-63
DOI: 10.1016/S0020-1693(96)05512-0

M. Torrent, P. Gili, Miquel Duran, Miquel Solà
Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory
Int. J. Quant. Chem., 1997, 61, 405-414
DOI: 10.1002/(SICI)1096-987X(199712)18:16<2023::AID-JCC7>3.0.CO;2-N
Keywords: Molecular similarity

Pere Constans, Lluís Amat, Ramon Carbó-Dorca
Toward a global maximization of the molecular similarity function: Superposition of two molecules
J. Comput. Chem., 1997, 18, 826-846
DOI: 10.1002/(SICI)1096-987X(19970430)18:6<826::AID-JCC8>3.0.CO;2-U
Keywords: Molecular similarity

Ramon Carbó-Dorca
Fuzzy sets and Boolean tagged sets
J. Math. Chem., 1997, 22, 143-147
DOI: 10.1023/A:1019123914357
Keywords: Molecular similarity

Emili Besalú, Ramon Carbó-Dorca
Rayleigh–Schrödinger perturbation theory: Practical implementation of matrix and vector formalisms and description of an heuristic sufficiency convergence criterion
J. Math. Chem., 1997, 22, 85-95
DOI: 10.1023/A:1019107410723
Keywords: Molecular similarity

J.J. Dannenberg, Sílvia Simon, Miquel Duran
Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer
J. Phys. Chem. A, 1997, 101, 1549-1554
DOI: 10.1021/jp962434f
Keywords: Ab initio theory, Chemical bonding

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Solà, Tom Ziegler
Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins
Organometallics, 1997, 16, 13-19
DOI: 10.1021/om960783q

Xavier Fradera, Lluís Amat, Emili Besalú, Ramon Carbó-Dorca
Application of Molecular Quantum Similarity to QSAR
Quant. Struct.-Act. Relat., 1997, 16, 25-32
DOI: 10.1002/qsar.19970160105

Miquel Lobato, Lluís Amat, Emili Besalú, Ramon Carbó-Dorca
Structure-Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices
Quant. Struct.-Act. Relat., 1997, 16, 465-472
DOI: 10.1002/qsar.19970160605