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Results: 1435

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

Francisco Nuñez-Zarur, Jordi Poater, Luís Rodríguez-Santiago, Xavier Solans-Monfort, Miquel Solà, Mariona Sodupe
On the electronic structure of second generation HoveydaGrubbs alkene metathesis precursors
Computational and Theoretical Chemistry, 2012, 996, 57-67
DOI: 10.1016/j.comptc.2012.07.015

Cristina Butchosa, Sílvia Simon, Alexander A. Voityuk
Conformational dependence of the electronic coupling in guanine-tryptophan complexes: A DFT study
Int. J. Quantum Chem., 2012, 112, 1838-1843
DOI: 10.1002/qua.23077

Ramon Carbó-Dorca, Emili Besalú
Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons
J Math Chem, 2012, 50, 1161-1178
DOI: 10.1007/s10910-011-9960-y
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
J Math Chem, 2012, 50, 210-219
DOI: 10.1007/s10910-011-9906-4
Keywords: Molecular similarity

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