Crystal structure prediction of organic materials: Tests on the 1,4-diketo-3,6-diphenylpyrrolo(3,4-c)pyrrole and 1,4-diketo-3,6-bis(4′- dipyridyl)-pyrrolo-[3,4-c]pyrrole

Dyes and Pigments

Volumn 89, Issue 1, 2011, Pages 37-43

  Kim, Kyung Hyun ^a   Jung, Dong Hyun ^a   Kim, Daejin ^a   Lee, Areum ^a   Choi, Kihang ^b   Kim, Yongho ^c   Choi, Seung Hoon ^a  

^a Insilicotech Co Ltd   (South Korea)

^b Korea University   (South Korea)

^c Kyung Hee University   (South Korea)

Author keywords

Crystal structure prediction; DPP; DPPP; Monte Carlo simulation; Pigments; Polymorphism

Indexed keywords

CRYSTAL STRUCTURE PREDICTION; DPP; DPPP; EFFICIENT METHOD; FORCEFIELDS; MATERIALS STUDIO; MONTE CARLO; MONTE CARLO SIMULATION; ORGANIC MATERIALS; PROTON AFFINITY; RED PIGMENTS; SPACE GROUPS; X RAY CRYSTAL STRUCTURES;

COMPUTER SIMULATION; FORECASTING; MONTE CARLO METHODS; NITROGEN COMPOUNDS; PIGMENTS; POLYMORPHISM; SIMULATED ANNEALING;

CRYSTAL STRUCTURE;

EID: 78649316759     PISSN: 01437208     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.dyepig.2010.08.017     Document Type: Article

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