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Results: 1412

Mercedes Alonso, Jordi Poater, Miquel Solà
Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane
Struct Chem, 2007, 18, 773-783
DOI: 10.1007/s11224-007-9240-4

Iván González, Sandrine Bouquillon, Anna Roglans, Jacques Muzart
Palladium and rhodium-catalyzed intramolecular [2+2+2] cycloisomerizations in molten tetrabutylammonium bromide
Tetrahedron Letters, 2007, 48, 6425-6428
DOI: 10.1016/j.tetlet.2007.07.073

Patrick Bultinck, Stijn Fias, Christian Van Alsenoy, PaulW. Ayers, Ramon Carbó-Dorca
Critical thoughts on computing atom condensed Fukui functions
The Journal of Chemical Physics, 2007, 127, 034102-
DOI: 10.1063/1.2749518
Keywords: Molecular similarity

Josep M. Luis, Miquel Torrent-Sucarrat, Ove Christiansen, Bernard Kirtman
Variational calculation of static and dynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2007, 127, 084118-
DOI: 10.1063/1.2770709
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Patrick Bultinck, Christian Van Alsenoy, PaulW. Ayers, Ramon Carbó-Dorca
Critical analysis and extension of the Hirshfeld atoms in molecules
The Journal of Chemical Physics, 2007, 126, 144111-
DOI: 10.1063/1.2715563
Keywords: Molecular similarity

Fabrizio Sicilia, Michael J. Bearpark, Lluís Blancafort, Michael A. Robb
An analytical second-order description of the S 0 /S 1 intersection seam: fulvene revisited
Theor Chem Account, 2007, 118, 241-251
DOI: 10.1007/s00214-007-0320-8

Ramon Carbó-Dorca, Sofie Van Damme
Solutions to the Quantum QSPR problem in molecular spaces
Theor Chem Account, 2007, 118, 673-679
DOI: 10.1007/s00214-007-0352-0
Keywords: Molecular similarity

Judit Masllorens, Anna Roglans, Enriqueta Anticó, Clàudia Fontàs
New applications of azamacrocyclic ligands in ion recognition, transport and preconcentration of palladium
Analytica Chimica Acta, 2006, 560, 77-83
DOI: 10.1016/j.aca.2005.12.052

Nazario Martín, Margarita Altable, Salvatore Filippone, Angel Martín-Domenech, Mireia Güell, Miquel Solà
Thermal [2+2] Intramolecular Cycloadditions of Fuller-1,6-enynes
Angew. Chem. Int. Ed., 2006, 45, 1439-1442
DOI: 10.1002/anie.200502404

Xavi Ribas, Raül Xifra, Teodor Parella, Albert Poater, Miquel Solà, Antoni Llobet
Regiospecific CH Bond Activation: Reversible H/D Exchange Promoted by CuI Complexes with Triazamacrocyclic Ligands
Angew. Chem. Int. Ed., 2006, 45, 2941-2944
DOI: 10.1002/anie.200504222

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