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dc.contributor.author	Swart, Marcel
dc.contributor.author	Solà i Puig, Miquel
dc.contributor.author	Bickelhaupt, Friedrich Matthias
dc.date	2009
dc.date.accessioned	2011-03-29T02:09:33Z
dc.date.available	2011-03-29T02:09:33Z
dc.date.issued	2011-03-29T02:09:33Z
dc.identifier.citation	Swart, M., Solà, M., i Bickelhaupt, F.M. (2009). A new all-round density functional based on spin states and SN2 barriers. Journal of Chemical Physics, 131 (9), 094103. Recuperat 28 merç 2011,a http://link.aip.org/link/doi/10.1063/1.3213193
dc.identifier.citation	1089-7690 (versió electrònica)
dc.identifier.citation	0021-9606 (versió paper)
dc.identifier.uri	http://hdl.handle.net/10256/3311
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	American Institute of Physics
dc.relation	http://dx.doi.org/10.1063/1.3213193
dc.relation	© Journal of Chemical Physics, 2009, vol. 131, núm. 9
dc.relation	Articles publicats (D-Q)
dc.rights	Tots els drets reservats
dc.subject	Enllaços d'hidrogen
dc.subject	Funcional de densitat, Teoria del
dc.subject	Pertorbació (Matemàtica)
dc.subject	Spin (Física nuclear)
dc.subject	Density functionals
dc.subject	Hydrogen bonding
dc.subject	Nuclear spin
dc.subject	Perturbation (Mathematics)
dc.title	A new all-round density functional based on spin states and SN2 barriers
dc.type	info:eu-repo/semantics/article
dc.description.abstract	We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sol̀, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for π- π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π -π stacking, spin-state splittings, accuracy of geometries, reaction barriers)
dc.description.abstract	Cited By (since 1996): 7

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