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Results: 1055

Piet Th. van Duijnen, Marcel Swart
On the ‘atomic’ polarizabilities in small Sin Clusters and the Dielectric Constant of Bulk Silicon
J. Phys. Chem. C, 2010, 114, 20547-20555
DOI: 10.1021/jp1049765

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

Marcel Swart, G. Maroulis, T. Bancewicz, B. Champagne, A.D. Buckingham
The minimum polarizability principle for spin states
JCM, 2010, 10, 609-614
DOI: 10.3233/JCM-2010-0347
OpenAccess: –
Keywords: Spin states

Ramon Carbó-Dorca
LCAO MO first order density functions: Partition in monocentric and bicentric terms, reciprocal MO spaces, invariant transformations and Euclidian atomic populations
Journal of Molecular Structure: THEOCHEM, 2010, 943, 32-41
DOI: 10.1016/j.theochem.2009.09.025
OpenAccess: –
Keywords: Molecular similarity

Cristina Butchosa, Sílvia Simon, Alexander A. Voityuk
Electron transfer from aromatic amino acids to guanine and adenine radical cations in π stacked and T-shaped complexes
Org. Biomol. Chem., 2010, 8, 1870-1875
DOI: 10.1039/b927134a

Maria Besora, Sergei F. Vyboishchikov, Agustí Lledós, Feliu Maseras, Ernesto Carmona, Manuel L. Poveda
Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes
Organometallics, 2010, 29, 2040-2045
DOI: 10.1021/om1000315

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

Lidia Feliu, Glòria Oliveras, Anna D. Cirac, Emili Besalú, Cristina Rosés, Ramon Colomer, Eduard Bardají, Marta Planas, Teresa Puig
Antimicrobial cyclic decapeptides with anticancer activity
Peptides, 2010, 31, 2017-2026
DOI: 10.1016/j.peptides.2010.07.027

István Mayer, Eduard Matito
Calculation of local spins for correlated wave functions
Phys. Chem. Chem. Phys., 2010, 12, 11308-11314
DOI: 10.1039/c004427j

David Asturiol, Benjamin Lasorne, Graham A. Worth, Michael A. Robb, Lluís Blancafort
Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations
Phys. Chem. Chem. Phys., 2010, 12, 4949-4958
DOI: 10.1039/c001556c