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Following the crystal growth of anthradithiophenes through atomistic molecular dynamics simulations and graph characterization

Authors :
Sean M. Ryno
Ramin Noruzi
Chamikara Karunasena
Balaji Sesha Sarath Pokuri
Shi Li
Baskar Ganapathysubramanian
Chad Risko
Source :
Molecular Systems Design & Engineering. 7:112-122
Publication Year :
2022
Publisher :
Royal Society of Chemistry (RSC), 2022.

Abstract

An approach that combines atomistic molecular dynamics simulations and graph characterization is developed and deployed to follow the growth of organic crystals from the melt.

Details

ISSN :
20589689
Volume :
7
Database :
OpenAIRE
Journal :
Molecular Systems Design & Engineering
Accession number :
edsair.doi...........69a2ad1bc97a364b505404480e4d0841
Full Text :
https://doi.org/10.1039/d1me00157d