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Marcel Swart
Marcel Swart
ICREA; IQCC (Univ. Girona); Dept. Chem. (Univ. Girona)
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Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
SCM ADF2013
1732*2012
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
6842020
Molecular and atomic polarizabilities: Thole's model revisited
PT Van Duijnen, M Swart
The journal of physical chemistry A 102 (14), 2399-2407, 1998
6641998
Performance of the OPBE exchange-correlation functional
M Swart, AW Ehlers, K Lammertsma
Molecular Physics 102 (23-24), 2467-2474, 2004
5402004
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
4922004
Accurate spin-state energies for iron complexes
M Swart
Journal of chemical theory and computation 4 (12), 2057-2066, 2008
4052008
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
M Swart
Inorganica chimica acta 360 (1), 179-189, 2007
2942007
ADF2019, SCM, Theoretical Chemistry
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
Vrije Universiteit, 2019
2532019
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
2282018
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
2032005
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
2032001
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
1872008
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
1842006
QUILD: QUantum‐regions interconnected by local descriptions
M Swart, FM Bickelhaupt
Journal of Computational Chemistry 29 (5), 724-734, 2008
1762008
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
1752006
Spinning around in transition-metal chemistry
M Swart, M Gruden
Accounts of Chemical Research 49 (12), 2690-2697, 2016
1632016
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
1592007
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
149*
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
1482009
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
1442011
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