Results: 1524
Samat Tussupbayev, Sergei F. Vyboishchikov
DFT Study of Hydride Exchange in a Binuclear Ruthenium Complex
Organometallics, 2007, 26, 56-64
DOI: 10.1021/om060700y
Esther Badosa, Rafael Ferre, Marta Planas, Lidia Feliu, Emili Besalú, Jordi Cabrefiga, Eduard Bardají, Emilio Montesinos
A library of linear undecapeptides with bactericidal activity against phytopathogenic bacteria
Peptides, 2007, 28, 2276-2285
DOI: 10.1016/j.peptides.2007.09.010
Noel Ferro, Patrick Bultinck, Ana Gallegos, Hans-Jörg Jacobsen, Ramon Carbo-Dorca, Thomas Reinard
Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
Phytochemistry, 2007, 68, 237-250
DOI: 10.1016/j.phytochem.2006.10.006Keywords: Molecular similarity
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: 10.1080/10629360701304113Keywords: 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
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: 10.1063/1.2749518Keywords: 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: 10.1063/1.2770709Keywords: 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: 10.1063/1.2715563Keywords: 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