Modeling Photonastic Materials: A First Computational Study.
Le Bras L, Lemarchand C, Aloïse S, Adamo C, Pineau N, Perrier A.
Le Bras L, et al. Among authors: lemarchand c.
J Chem Theory Comput. 2020 Nov 10;16(11):7017-7032. doi: 10.1021/acs.jctc.0c00762. Epub 2020 Oct 5.
J Chem Theory Comput. 2020.
PMID: 32955880
Contrary to previous approaches, the present model is able to propose a realistic arrangement of the photochrome embedded in the polymer film, thanks to the adaptation of the so-called "controlled-like polymerization algorithm" [Lemarchand, C. A.; J. Chem. Phys. 201 …
Contrary to previous approaches, the present model is able to propose a realistic arrangement of the photochrome embedded in the polymer fil …