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Results: 1751

Anna Dachs, Anna Torrent, Anna Roglans, Teodor Parella, Sílvia Osuna, Miquel Solà
Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2009, 15, 5289-5300
DOI: 10.1002/chem.200802548

Sílvia Osuna, Kendall N. Houk
Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers
Chem. Eur. J., 2009, 15, 13219-13231
DOI: 10.1002/chem.200901761
OpenAccess: –
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

David Hugas, Sílvia Simon, Miquel Duran, Célia FonsecakGuerra, F.Matthias Bickelhaupt
Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H₂ Molecule (AH₂ X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

David Asturiol, Pedro Salvador, István Mayer
Dissecting the Hindered Rotation of Ethane
ChemPhysChem, 2009, 10, 1987-1992
DOI: 10.1002/cphc.200900089

Sílvia Osuna, Marcel Swart, Evert Jan Baerends, F. Matthias Bickelhaupt, Miquel Solà
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation
ChemPhysChem, 2009, 10, 2955-2965
DOI: 10.1002/cphc.200900480

Eduard Matito, Miquel Solà
The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints
Coordination Chemistry Reviews, 2009, 253, 647-665
DOI: 10.1016/j.ccr.2008.10.003

Scott A. Sulway, Roman Girshfeld, Sophia A. Solomon, Christopher A. Muryn, Jordi Poater, Miquel Solà, F. Matthias Bickelhaupt, Richard A. Layfield
Alkali Metal Complexes of Silyl-Substituted ansa-(Tris)allyl Ligands: Metal‐, Co-Ligand- and Substituent‐Dependent Stereochemistry
Eur. J. Inorg. Chem., 2009, 2009, 4157-4167
DOI: 10.1002/ejic.200900618

Marta Izquierdo, Sílvia Osuna, Salvatore Filippone, Angel Martín-Domenech, Miquel Solà, Nazario Martín
On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C
Eur. J. Org. Chem., 2009, 2009, 6231-6238
DOI: 10.1002/ejoc.200900835

Pedro Salvador
Convergence acceleration techniques for non-Hermitian SCF problems
Int. J. Quantum Chem., 2009, 109, 2564-2571
DOI: 10.1002/qua.22103

Pedro Salvador, Xavier Fradera, Miquel Duran
Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures
Int. J. Quantum Chem., 2009, 109, 2572-2580
DOI: 10.1002/qua.22039