|
References for QUILD (QUantum-regions Interconnected by Local Descriptions)
|
Main paper
QUILD: QUantum-regions Interconnected by Local Descriptions
M. Swart, F.M. Bickelhaupt
J. Comput. Chem. 2008, 29, 724-734
[abstract]
[supp.info]
Papers related to QUILD
A multi-scale approach to spin crossover in Fe(II) compounds
M. Swart, M. Güell and M. Solà
Phys. Chem. Chem. Phys. (Multiscale Modeling issue) 2011, 13, 10449-10456:
[abstract]
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
S. Osuna, M. Swart and M. Solà
Phys. Chem. Chem. Phys. Perspective 2011, 13, 3585-3603:
[abstract]
Pi-pi stacking tackled with Density Functional Theory
M. Swart, T. van der Wijst, C. Fonseca Guerra, F.M. Bickelhaupt
J. Mol. Model. 2007, 13, 1245-1257
[abstract]
[supp.info]
Energy Landscapes of Nucleophilic Substitution Reactions: A Comparison of Density Functional Theory
and Coupled Cluster Methods
M. Swart, M. Solà, F.M. Bickelhaupt
J. Comput. Chem. 2007, 28, 1551-1560
[abstract]
[supp.info]
Metal-ligand bonding in metallocenes:
differentiation between spin state, electrostatic and covalent bonding
M. Swart
Inorg. Chim. Acta 2007, 360, 179-189
[abstract]
Performance of various density functionals for the hydrogen bonds in DNA base pairs
T. van der Wijst, C. Fonseca Guerra, M. Swart, F.M. Bickelhaupt
Chem. Phys. Lett. 2006, 426, 415-421
[abstract]
[supp.info]
Optimization of strong and weak coordinates
M. Swart, F.M. Bickelhaupt
Int. J. Quant. Chem. 2006, 106, 2536-2544
[abstract]
[supp.info]
|
|