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Results: 1856

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Molecular similarity

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

Xavier Sala, Elena Plantalech, Isabel Romero, Montserrat Rodríguez, Antoni Llobet, Albert Poater, Miquel Duran, Miquel Solà, Susanna Jansat, Montserrat Gómez, Teodor Parella, Helen Stoeckli-Evans, Jordi Benet-Buchholz
Atropisomeric Discrimination in New RuII Complexes Containing theC2-Symmetric Didentate Chiral Phenyl-1,2-bisoxazolinic Ligand
Chem-Eur J., 2006, 12, 2798-2807
DOI: 10.1002/chem.200500796

Jordi Poater, Miquel Solà, F. Matthias Bickelhaupt
HydrogenHydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist
Chem-Eur J., 2006, 12, 2889-2895
DOI: 10.1002/chem.200500850

Jordi Poater, Miquel Solà, F. Matthias Bickelhaupt
A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power
Chem-Eur J., 2006, 12, 2902-2905
DOI: 10.1002/chem.200600057

Sergei F. Vyboishchikov, Georgii I. Nikonov
Unique {H(SiR3)2}, (H2SiR3), H(HSiR3), and (H2)SiR3 Ligand Sets Supported by the {Fe(Cp)(L)} Platform (L=CO, PR3)
Chem. Eur. J., 2006, 12, 8518-8533
DOI: 10.1002/chem.200600421