Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands SCM ADF2013 | 1673* | 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 | 661 | 1998 |
NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 585 | 2020 |
Performance of the OPBE exchange-correlation functional M Swart, AW Ehlers, K Lammertsma Molecular Physics 102 (23-24), 2467-2474, 2004 | 531 | 2004 |
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 | 488 | 2004 |
Accurate spin-state energies for iron complexes M Swart Journal of chemical theory and computation 4 (12), 2057-2066, 2008 | 389 | 2008 |
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding M Swart Inorganica chimica acta 360 (1), 179-189, 2007 | 293 | 2007 |
NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 215 | 2020 |
Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent TA Hamlin, M Swart, FM Bickelhaupt ChemPhysChem 19 (11), 1315-1330, 2018 | 201 | 2018 |
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 | 200 | 2005 |
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 | 200 | 2001 |
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 | 184 | 2006 |
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 | 176 | 2008 |
QUILD: QUantum‐regions interconnected by local descriptions M Swart, FM Bickelhaupt Journal of Computational Chemistry 29 (5), 724-734, 2008 | 172 | 2008 |
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 | 172 | 2006 |
π-π stacking tackled with density functional theory M Swart, T van der Wijst, C Fonseca Guerra, FM Bickelhaupt Journal of molecular modeling 13, 1245-1257, 2007 | 154 | 2007 |
Spinning around in transition-metal chemistry M Swart, M Gruden Accounts of Chemical Research 49 (12), 2690-2697, 2016 | 152 | 2016 |
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 | 149 | 2009 |
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 | 145* | |
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 | 142 | 2011 |