Publications

Fast filter by year:

More filters

Results: 120

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

Tushar van der Wijst, Célia Fonseca Guerra, Marcel Swart, F. Matthias Bickelhaupt
Performance of various density functionals for the hydrogen bonds in DNA base pairs
Chemical Physics Letters, 2006, 426, 415-421
DOI: 10.1016/j.cplett.2006.06.057

Previous

1 2 3 4 5 6 7 8 9 10 11 12


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):