Marcel Swart
Marcel Swart
ICREA; IQCC (Univ. Girona); Dept. Chem. (Univ. Girona)
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Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
SCM ADF2013
1098*2012
Molecular and atomic polarizabilities: Thole's model revisited
PT Van Duijnen, M Swart
The journal of physical chemistry A 102 (14), 2399-2407, 1998
5291998
Validation of exchange− correlation functionals for spin states of iron complexes
M Swart, AR Groenhof, AW Ehlers, K Lammertsma
The Journal of Physical Chemistry A 108 (25), 5479-5483, 2004
4042004
Performance of the OPBE exchange-correlation functional
M Swart, AW Ehlers, K Lammertsma
Molecular Physics 102 (23-24), 2467-2474, 2004
3962004
Accurate spin-state energies for iron complexes
M Swart
Journal of chemical theory and computation 4 (12), 2057-2066, 2008
3102008
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
M Swart
Inorganica chimica acta 360 (1), 179-189, 2007
2282007
A charge analysis derived from an atomic multipole expansion
M Swart, PT van Duijnen, JG Snijders
Journal of Computational Chemistry 22 (1), 79-88, 2001
1782001
Performance of various density functionals for the hydrogen bonds in DNA base pairs
T van der Wijst, CF Guerra, M Swart, FM Bickelhaupt
Chemical Physics Letters 426 (4-6), 415-421, 2006
1602006
Multicomponent synthesis of 2-imidazolines
RS Bon, B van Vliet, NE Sprenkels, RF Schmitz, FJJ de Kanter, ...
The Journal of organic chemistry 70 (9), 3542-3553, 2005
1472005
Nucleophilic substitution at phosphorus (SN2@ P): disappearance and reappearance of reaction barriers
MA van Bochove, M Swart, FM Bickelhaupt
Journal of the American Chemical Society 128 (33), 10738-10744, 2006
1352006
Importance of the basis set for the spin-state energetics of iron complexes
M Güell, JM Luis, M Sola, M Swart
The Journal of Physical Chemistry A 112 (28), 6384-6391, 2008
1342008
QUILD: QUantum‐regions interconnected by local descriptions
M Swart, FM Bickelhaupt
Journal of computational chemistry 29 (5), 724-734, 2008
1302008
A new all-round density functional based on spin states and barriers
M Swart, M Solà, FM Bickelhaupt
The Journal of chemical physics 131 (9), 094103, 2009
1282009
Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections
M Swart, JG Snijders
Theoretical Chemistry Accounts 110 (1), 34-41, 2003
1262003
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
M Swart, M Solà, FM Bickelhaupt
Journal of Computational Chemistry 28 (9), 1551-1560, 2007
1242007
π-π stacking tackled with density functional theory
M Swart, T van der Wijst, CF Guerra, FM Bickelhaupt
Journal of molecular modeling 13 (12), 1245-1257, 2007
1182007
Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected DFT Study on the Differences in π-Stacking and Hydrogen-Bonding Behavior
C Fonseca Guerra, T Wijst, J Poater, M Swart, FM Bickelhaupt
Theoretical Chemistry Accounts 125 (3-6), 245-252, 0
117*
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
S Osuna, M Swart, M Sola
Physical Chemistry Chemical Physics 13 (9), 3585-3603, 2011
1162011
Optimization of strong and weak coordinates
M Swart, F Matthias Bickelhaupt
International Journal of Quantum Chemistry 106 (12), 2536-2544, 2006
1152006
Electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s
AR Groenhof, M Swart, AW Ehlers, K Lammertsma
The Journal of Physical Chemistry A 109 (15), 3411-3417, 2005
1072005
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Artículos 1–20