EventsMOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed.
Event submissions
Published
with-doi10.3390/MOL2NET-1-c007
This submission belongs to the session 02. NANOBIO.MAT-01: NANOBIO.MAT-09: Nanotechnology, Biomed. Eng., & Materials Science Congress, Jackson & Fargo, USA, 2015. of the event MOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed.
Published date
04 Dec, 2015
Citation
Alla P. Toropova, Andrey A. Toropov, CORAL: The dispersion of SWNTs in different organic solvents, in Proceedings of MOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed., 5 December–15 December 2015, MDPI: Basel, Switzerland, doi: 10.3390/MOL2NET-1-c007
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CORAL: The dispersion of SWNTs in different organic solvents

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Alla P. Toropova 1
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Andrey A. Toropov 1
1. Istituto di Ricerche Farmacologiche Mario Negri IRCCS, 20156, Via Mario Negri 2, Milano, Italy
Abstract

Single-walled carbon nanotubes (SWNTs) are group of new substances with specific cylindrical architecture of their molecules. The dispersion of SWNTs in different organic solvents is parameter that can be valuable information for development of nanomaterials. The CORAL software is a tool to build up model for different endpoints using the Monte Carlo technique. In this work, the ability of the CORAL software to be a tool to predict dispersion of SWCTs in different organic solvents demonstrated.

Keywords
QSPR
Monte Carlo method
SMILES
Validation
Domain of applicability
CORAL software
Manuscript
9-MOL2NET_CORAL_Nov9_2015.pdf
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