MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials-Reference-Cited by-同舟云学术

MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

Published:2019 Issue:47 Volume:21 Page:26195-26211
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ricci Matteo¹²³⁴^ORCID,Roscioni Otello Maria¹²³⁴^ORCID,Querciagrossa Lara¹²³⁴^ORCID,Zannoni Claudio¹²³⁴^ORCID

Affiliation:

1. Dipartimento di Chimica Industriale “Toso Montanari” and INSTM

2. Università di Bologna

3. IT-40136 Bologna

4. Italy

Abstract

We describe the development and implementation of a new reversible coarse grained model where complex organic molecules are described in terms of a set of connected biaxial Gay–Berne ellipsoidal beads, decorated with point charges.

Funder

Engineering and Physical Sciences Research Council

H2020 European Institute of Innovation and Technology

Isaac Newton Institute for Mathematical Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04120F

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