Simulating the Favorable Aggregation of Monolacunary Keggin Anions

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Utilizad este identificador para citar o enlazar este documento: http://hdl.handle.net/2072/226355

dc.contributor.author	Serapian, Stefano
dc.contributor.author	Bo, Carles
dc.date.accessioned	2018-01-15T16:04:28Z
dc.date.accessioned	2018-02-15T10:27:48Z
dc.date.available	2018-01-15T16:04:28Z
dc.date.available	2018-02-15T10:27:48Z
dc.date.issued	2016
dc.identifier.uri	http://hdl.handle.net/2072/226355
dc.identifier.uri	http://hdl.handle.net/2072/305794
dc.language.iso	eng
dc.publisher	American Chemical Society
dc.relation	MINECO
dc.relation	I+D+I Severo Ochoa Excellence Accreditation 2014–2018
dc.relation.ispartof	J. Phys. Chem. B
dc.subject.other	Molecular Dynamics
dc.subject.other	selfassemby
dc.subject.other	POMs
dc.subject.other	polyoxometalates
dc.subject.other	aggregates
dc.title	Simulating the Favorable Aggregation of Monolacunary Keggin Anions
dc.type	info:eu-repo/semantics/article
dc.relation.projectID	CTQ2014-52824-R
dc.relation.projectID	SEV-2013-0319
dc.identifier.doi	https://dx.doi.org/10.1021/acs.jpcb.6b10387
dc.rights.accessLevel	info:eu-repo/semantics/openAccess
dc.description.abstract	We here present a series of classical molecular dynamics simulations (MD) on aqueous solutions of the salts Li5AlW12O40 and Li9AlW11O39, providing us with valuable insight on their aggregative behaviour. Analysis of relative dipole moment orientation in pairs of aggregated [AlW11O39]9- excludes that their large dipole moment is behind their greater propensity to aggregate. On the other hand, MD simulations of the aqueous Li+ salt of the fictitious [AlW12O40]9-—as high in charge as [AlW11O39]

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Izzet, Guillaume; Abécassis, Benjamin; Brouri, Dalil; Piot, Madeleine; Matt, Benjamin; Serapian, Stefano Artin; Bo, Carles; Proust, Anna

Miro, Pere; Vlaisavljevich, Bess; Gil, Adrià; Burns, Peter C; Nyman, May; Bo, Carles

Wang, Wei; Fullmer, Lauren B; Bandeira, Nuno A G; Goberna-Ferrón, Sara; Zakharov, Lev N; Bo, Carles; Keszler, Douglas A; Nyman, May

Guo, Wusheng; Gónzalez-Fabra, Joan; Bandeira, Nuno A. G.; Bo, Carles; Kleij, Arjan W.

Huerta, Elisa; Serapian, Stefano Artin; Santos, Eva; Cequier, Enrique; Bo, Carles; de Mendoza, Javier

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