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Results: 1431

Ferran Feixas, J.O.C. Jiménez-Halla, Eduard Matito, Jordi Poater, Miquel Solà
Is the Aromaticity of the Benzene Ring in the (η-C6H6)Cr(CO)3 Complex Larger than that of the Isolated Benzene Molecule?
Pol. J. Chem., 2007, 81, 783-797
DOI: No link available

Ramon Carbó-Dorca
About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation†
SAR and QSAR in Environmental Research, 2007, 18, 265-284
DOI: 10.1080/10629360701304113
Keywords: Molecular similarity

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

Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertran
Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain
Theor Chem Account, 2007, 118, 589-595
DOI: 10.1007/s00214-007-0342-2
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Reaction mechanisms

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

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