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Results: 808

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

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

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

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

Tanja A. Schüttrigkeit, Tillvon Feilitzsch, Christian K. Kompa, Konstantin A. Lukyanov, Alexander P. Savitsky, Alexander A. Voityuk, Maria E. Michel-Beyerle
Femtosecond study of light-induced fluorescence increase of the dark chromoprotein asFP595
Chemical Physics, 2006, 323, 149-160
DOI: 10.1016/j.chemphys.2005.09.039

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