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Results: 120

Ferran Feixas, Miquel Solà, Marcel Swart
Chemical bonding and aromaticity in metalloporphyrins
Can. J. Chem., 2009, 87, 1063-1073
DOI: 10.1139/V09-037

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

Tushar van der Wijst, Célia Fonseca Guerra, Marcel Swart, F. Matthias Bickelhaupt, Bernhard Lippert
Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to Pt
Chem-Eur J., 2009, 15, 209-218
DOI: 10.1002/chem.200801476

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

Sílvia Osuna, Marcel Swart, Miquel Solà
The Diels-Alder reaction on endohedral Y3N@C78: The importance of the fullerene strain energy
J. Am. Chem. Soc., 2009, 131, 129-139
DOI: 10.1021/ja8048783

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new all-round density functional based on spin states and S[sub N]2 barriers
J. Chem. Phys., 2009, 131, 094103
DOI: 10.1063/1.3213193
Keywords: Spin states

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals
J. Comp. Meth. Sci. Engin., 2009, 9, 69-77
DOI: 10.3233/JCM-2009-0230

Alexandra T. P. Carvalho, Pedro A. Fernandes, Marcel Swart, Joost N. P. Van Stralen, F. Matthias Bickelhaupt, Maria J. Ramos
Role of the variable active site residues in the function of thioredoxin family oxidoreductases
J. Comput. Chem., 2009, 30, 710-724
DOI: 10.1002/jcc.21086
Keywords: Molecular Dynamics simulations

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Stepwise walden inversion in nucleophilic substitution at phosphorus
Phys. Chem. Chem. Phys., 2009, 11, 259-267
DOI: 10.1039/b813152j

Sílvia Osuna, Marcel Swart, Josep M. Campanera, Josep M. Poblet, Miquel Solà
Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation
J. Am. Chem. Soc., 2008, 130, 6206-6214
DOI: 10.1021/ja711167v

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