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Results: 131

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

Marcel Swart
Accurate Spin-State Energies for Iron Complexes
J. Chem. Theory Comput., 2008, 4, 2057-2066
DOI: 10.1021/ct800277a
Keywords: Spin states

Marcel Swart, F. Matthias Bickelhaupt
QUILD: QUantum-regions interconnected by local descriptions
J. Comput. Chem., 2008, 29, 724-734
DOI: 10.1002/jcc.20834

Mireia Güell, Josep M. Luis, Miquel Solà, Marcel Swart
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
J. Phys. Chem. A, 2008, 112, 6384-6391
DOI: 10.1021/jp803441m
Keywords: Spin states

Alexandra T. P. Carvalho, Marcel Swart, Joost N. P. Van Stralen, Pedro A. Fernandes, Maria J. Ramos, F. Matthias Bickelhaupt
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
J. Phys. Chem. B, 2008, 112, 2511-2523
DOI: 10.1021/jp7104665
Keywords: Molecular Dynamics simulations

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution at Phosphorus Centers (SN2@P)
ChemPhysChem, 2007, 8, 2452-2463
DOI: 10.1002/cphc.200700488

Marcel Swart
Metalligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
Inorganica Chimica Acta, 2007, 360, 179-189
DOI: 10.1016/j.ica.2006.07.073
Keywords: Spin states

Marcel Swart, Tushar Wijst, Célia Fonseca Guerra, F. Matthias Bickelhaupt
π-π stacking tackled with Density Functional Theory
J Mol Model, 2007, 13, 1245-1257
DOI: 10.1007/s00894-007-0239-y

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
J. Comput. Chem., 2007, 28, 1551-1560
DOI: 10.1002/jcc.20653

Milan Remko, Marcel Swart, F. Matthias Bickelhaupt
Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans: Isolated Systems and Solvent Effect
J. Phys. Chem. B, 2007, 111, 2313-2321
DOI: 10.1021/jp0646271

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