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Results: 91

Sílvia Osuna, Marcel Swart, Miquel Solà
Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes
J. Phys. Chem. A, 2011, 115, 3491-3496
DOI: 10.1021/jp1091575

Sílvia Osuna, Marcel Swart, Miquel Solà
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
Phys. Chem. Chem. Phys., 2011, 13, 3585-3603
DOI: 10.1039/c0cp01594f

Sílvia Osuna, Marcel Swart, Miquel Solà
On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation
Chem-Eur J., 2010, 16, 3207-3214
DOI: 10.1002/chem.200902728
Keywords: Homogeneous catalysis

Sílvia Osuna, Marcel Swart, Miquel Solà
Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)
Chem-Eur J., 2010, 16, 3878-3878
DOI: 10.1002/chem.201090060

Sílvia Osuna, Miquel Torrent-Sucarrat, Miquel Solà, Paul Geerlings, Christopher P. Ewels, Gregory Van Lier
Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination
J. Phys. Chem. C, 2010, 114, 3340-3345
DOI: 10.1021/jp908887n

Anna Dachs, Sílvia Osuna, Anna Roglans, Miquel Solà
Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinsons Catalyst, RhCl(PPh
Organometallics, 2010, 29, 562-569
DOI: 10.1021/om900836b

Sílvia Osuna, Marcel Swart, Miquel Solà
Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)
Chem-Eur J., 2009, 15, 13111-13123
DOI: 10.1002/chem.200901224

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
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

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

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