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Results: 1439

Judith M. Fonville, Marcel Swart, Zuzana Vokáčová, Vladimír Sychrovský, Judit E. Šponer, Jiří Šponer, Cornelis W. Hilbers, F. Matthias Bickelhaupt, Sybren S. Wijmenga
Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment
Chem-Eur J., 2012, 18, 12372-12387
DOI: 10.1002/chem.201103593

Magda Parera, Anna Dachs, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS
Chem-Eur J., 2012, 18, 13097-13107
DOI: 10.1002/chem.201200880

Subrata Kundu, Eduard Matito, Stephan Walleck, Florian F. Pfaff, Florian Heims, Battist Rábay, Josep M. Luis, Anna Company, Beatrice Braun, Thorsten Glaser, Kallol Ray
OO Bond Formation Mediated by a Hexanuclear Iron Complex Supported on a Stannoxane Core
Chem-Eur J., 2012, 18, 2787-2791
DOI: 10.1002/chem.201102326

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The exohedral diels-alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D 3h-C78 (M=Sc and Y) Reactivity
Chem-Eur J., 2012, 18, 7141-7154
DOI: 10.1002/chem.201103701

Sílvia Osuna, Ramón Valencia, Antonio Rodríguez-Fortea, Marcel Swart, Miquel Solà, Josep M. Poblet
Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster
Chem-Eur J., 2012, 18, 8944-8956
DOI: 10.1002/chem.201200940

Sílvia Osuna, Antonio Rodríguez-Fortea, Josep M. Poblet, Miquel Solà, Marcel Swart
Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bonds
Chem. Commun., 2012, 48, 2486-2488
DOI: 10.1039/c2cc17210k

Marcel Swart, Mikael P. Johansson
Density Functional Study on UV/VIS Spectra of Copper-Protein Active Sites: The Effect of Mutations
Chemistry & Biodiversity, 2012, 9, 1728-1738
DOI: 10.1002/cbdv.201200058

Albert Poater, A. G. Saliner, Luigi Cavallo, M. Poch, Miquel Sola, A. P. Worth
Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine
CMC, 2012, 19, 5219-5225
DOI: 10.2174/092986712803530548

David Hugas, Laia Guillaumes, Miquel Duran, Sílvia Simon
Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond
Computational and Theoretical Chemistry, 2012, 998, 113-119
DOI: 10.1016/j.comptc.2012.07.005

Jordi Poater, Marcel Swart, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Solvent effects on hydrogen bonds in WatsonCrick, mismatched, and modified DNA base pairs
Computational and Theoretical Chemistry, 2012, 998, 57-63
DOI: 10.1016/j.comptc.2012.06.003

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