Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields.
Cacelli I, Gaetani LD, Prampolini G, Tani A.
Cacelli I, et al. Among authors: prampolini g.
J Phys Chem B. 2007 Mar 8;111(9):2130-7. doi: 10.1021/jp065806l. Epub 2007 Feb 9.
J Phys Chem B. 2007.
PMID: 17288473
The accurate atomistic force field (Bizzarri, M.; Cacelli, I.; Prampolini, G; Tani, A. J. Phys. Chem. A 2004, 108, 10336), successfully employed to reproduce thermodynamic and transport properties of the 5CB molecule, has here been extended to higher homologues. ... …
The accurate atomistic force field (Bizzarri, M.; Cacelli, I.; Prampolini, G; Tani, A. J. Phys. Chem. A 2004, 108, 10336), suc …