Marcel Swart

13 papers Journal 13
YearRankTypeTitle / Venue / Authors
2019 J jnl
The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States.
J. Chem. Inf. Model.
Stepan Stepanovic, Matija Zlatar, Marcel Swart, Maja Gruden
2015 J jnl
Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters.
J. Chem. Inf. Model.
Alexandra T. P. Carvalho, Marcel Swart
2014 J jnl
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters.
J. Chem. Inf. Model.
Alexandra T. P. Carvalho, Marcel Swart
2013 J jnl
Corrigendum: Inter- and intramolecular dispersion interactions.
J. Comput. Chem.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2011 J jnl
Inter- and intramolecular dispersion interactions.
J. Comput. Chem.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2010 J jnl
The minimum polarizability principle for spin states.
J. Comput. Methods Sci. Eng.
Marcel Swart
2009 J jnl
Role of the variable active site residues in the function of thioredoxin family oxidoreductases.
J. Comput. Chem.
Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Marcel Swart, Joost N. P. Van Stralen, Friedrich Matthias Bickelhaupt, Maria João Ramos
2009 J jnl
Switching between OPTX and PBE exchange functionals.
J. Comput. Methods Sci. Eng.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2008 J jnl
QUILD: QUantum-regions interconnected by local descriptions.
J. Comput. Chem.
Marcel Swart, Friedrich Matthias Bickelhaupt
2007 J jnl
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.
J. Comput. Chem.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2006 J jnl
Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation.
J. Comput. Chem.
Marcel Swart, Ernst Rösler, Friedrich Matthias Bickelhaupt
2004 J jnl
Polarizabilities of amino acid residues.
J. Comput. Methods Sci. Eng.
Marcel Swart, Jaap G. Snijders, Piet Th. van Duijnen
2001 J jnl
A charge analysis derived from an atomic multipole expansion.
J. Comput. Chem.
Marcel Swart, Piet Th. van Duijnen, Jaap G. Snijders