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Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
J. Chem. Theory Comput., 2010, 6, 3145-3152
DOI: 10.1021/ct100454c

Mikael P. Johansson, Marcel Swart
Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level
J. Chem. Theory Comput., 2010, 6, 3302-3311
DOI: 10.1021/ct100235b

Marcel Swart, Mireia Güell, Josep M. Luis, Miquel Solà
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
J. Phys. Chem. A, 2010, 114, 7191-7197
DOI: 10.1021/jp102712z
Keywords: Spin states

Piet Th. van Duijnen, Marcel Swart
On the ‘atomic’ polarizabilities in small Sin Clusters and the Dielectric Constant of Bulk Silicon
J. Phys. Chem. C, 2010, 114, 20547-20555
DOI: 10.1021/jp1049765

Marcel Swart, G. Maroulis, T. Bancewicz, B. Champagne, A.D. Buckingham
The minimum polarizability principle for spin states
JCM, 2010, 10, 609-614
DOI: 10.3233/JCM-2010-0347
Keywords: Spin states

Mireia Güell, Miquel Solà, Marcel Swart
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Polyhedron, 2010, 29, 84-93
DOI: 10.1016/j.poly.2009.06.006
Keywords: Spin states

C. Fonseca Guerra, T. van der Wijst, Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in -stacking and hydrogen-bonding behavior
Theor Chem Acc, 2010, 125, 245-252
DOI: 10.1007/s00214-009-0634-9

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new DFT functional based on spin-states and SN2 barriers
, 2009, 1504, 703-706
DOI: 10.1063/1.4771792

Ferran Feixas, Miquel Solà, Marcel Swart
Chemical bonding and aromaticity in metalloporphyrins
Can. J. Chem., 2009, 87, 1063-1073
DOI: 10.1139/V09-037

Sílvia Osuna, Marcel Swart, Miquel Solà
Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)
Chem-Eur J., 2009, 15, 13111-13123
DOI: 10.1002/chem.200901224

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