M. Swart, M. Solà and F.M. Bickelhaupt
"A new all-round DFT functional based on spin states and S_N2 barriers"
J. Chem. Phys. 2009, 131, 094103: [abstract]

Copyright (2009) American Institute of Physics.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

The article appeared in J. Chem. Phys. 2009, 131, 094103 and can be found at this page at the AIP website.

• A redesigned version of the functional has been made (S12g), together with its hybrid counterpart (S12h) containing 25% HF-exchange:
  M. Swart, "A new family of hybrid density functionals", Chem. Phys. Lett. 2013, 580, 166-171 [abstract]
• The paper was selected for the September 15, 2009 issue of the Virtual Journal of Biological Physics Research by the American Physical Society and the American Institute of Physics.
• The paper was among the top 20 most-downloaded JCP papers for the month September 2009.

Relevant (previous) publications that led to the construction of the SSB-D functional can be found on this page.

M. Swart
"A new family of hybrid density functionals"
Chem. Phys. Lett. 2013, 580, 166-171: [abstract]

M. Swart, M. Solà and F.M. Bickelhaupt
"Constraining optimized exchange"
Book chapter in "Handbook of Computational Chemistry Research"; C.T. Collett, C.D. Robson (Ed.); Nova Science, 2010, 97-125 [abstract] [Table-Of-Contents]

M. Swart, M. Solà and F.M. Bickelhaupt
"Switching between OPTX and PBE exchange functionals"
J. Comp. Meth. Sci. Engin. 2009, 9, 69-77: [abstract] [abstract]

M. Swart
"Accurate spin-state energies for iron complexes"
J. Chem. Theor. Comp. 2008, 4, 2057-2066: [abstract] [supp.info]

M. Swart, T. van der Wijst, C. Fonseca Guerra and F.M. Bickelhaupt
"Pi-pi stacking tackled with Density Functional Theory"
J. Mol. Model. 2007, 13, 1245-1257: [abstract] [supp.info]

M. Swart, M. Solà and F.M. Bickelhaupt
"Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods"
J. Comput. Chem. 2007, 28, 1551-1560: [abstract] [supp.info]

T. van der Wijst, C. Fonseca Guerra, M. Swart and F.M. Bickelhaupt
"Performance of various density functionals for the hydrogen bonds in DNA base pairs"
Chem. Phys. Lett. 2006, 426, 415-421: [abstract] [supp.info]

M. Swart, A.R. Groenhof, A.W. Ehlers and K. Lammertsma
"Validation of exchange-correlation functionals for spin states of iron-complexes"
J. Phys. Chem. A 2004, 108, 5479-5483: [abstract] [supp.info]