Browsing by Author "Preat, Julien"
Preat, Julien; Rodríguez Ropero, Francisco; Torras Costa, Juan; Bertran Cànovas, Òscar; Zanuy Gomara, David; Alemán Llansó, Carlos (2010-06)
Restricted access - publisher's policyThree different strategies have been followed to develop the torsional force-field parameters of the interring dihedral angles for calixarene-substituted poly(thiophene)s, a family of highly sensitive ion receptors. ...
Zanuy Gomara, David; Preat, Julien; Perpete, Eric A.; Alemán Llansó, Carlos (2012-04-19)
Open AccessThe sensing response of 15-crown-5-ether functionalized polythiophene to Li+, Na+, and K+ has been investigated at the atomistic level using molecular dynamics simulations. The stability associated with all the identified ...