Results: 118
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: 10.1063/1.3213193Keywords: 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.21086Keywords: 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
Marcel Swart
Accurate Spin-State Energies for Iron Complexes
J. Chem. Theory Comput., 2008, 4, 2057-2066
DOI: 10.1021/ct800277aKeywords: 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