A charge analysis derived from an atomic multipole expansion. - Marcel Swart; Piet Th. van Duijnen; Jaap G. Snijders (J. Comput. Chem., 2001)

Polarizabilities of amino acid residues. - Marcel Swart; Jaap G. Snijders; Piet Th. van Duijnen (J. Comput. Methods Sci. Eng., 2004)

Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation. - Marcel Swart; Ernst Rösler; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2006)

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2007)

QUILD: QUantum-regions interconnected by local descriptions. - Marcel Swart; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2008)

Role of the variable active site residues in the function of thioredoxin family oxidoreductases. - Alexandra T. P. Carvalho; Pedro Alexandrino Fernandes; Marcel Swart; Joost N. P. Van Stralen; Friedrich Matthias Bickelhaupt; Maria João Ramos (J. Comput. Chem., 2009)

Switching between OPTX and PBE exchange functionals. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Methods Sci. Eng., 2009)

The minimum polarizability principle for spin states. - Marcel Swart (J. Comput. Methods Sci. Eng., 2010)

Inter- and intramolecular dispersion interactions. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2011)

Corrigendum: Inter- and intramolecular dispersion interactions. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2013)

Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. - Alexandra T. P. Carvalho; Marcel Swart (J. Chem. Inf. Model., 2014)

Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. - Alexandra T. P. Carvalho; Marcel Swart (J. Chem. Inf. Model., 2015)

The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. - Stepan Stepanovic; Matija Zlatar; Marcel Swart; Maja Gruden (J. Chem. Inf. Model., 2019)