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Results: 1453

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation
Chemical Physics, 1997, 217, 29-42
DOI: 10.1016/S0301-0104(97)00031-1
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Zexing Cao, Miquel Duran, Miquel Solà
Low-lying electronic states and molecular structure of FeO2 and FeO2
Chemical Physics Letters, 1997, 274, 411-421
DOI: 10.1016/S0009-2614(97)00686-6

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

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