Author(s): SREEPAD H.R. AND RAMEGOWDA M.
Journal: International Journal of Machine Intelligence
ISSN 0975-2927
Volume: 3;
Issue: 3;
Start page: 96;
Date: 2011;
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Original page
Keywords: Electron Density of States | First-principles | Phonons | Structural Pattern recognition | Theoretical structure simulation | Density Functional Theory | Fluorination | Polyformaldehyde
ABSTRACT
Fluorination of organic compounds is an important task which brings in changes in Physical and Chemicalparameters in the organic material. Even the structural pattern of the molecule gets altered due to replacement of Hydrogenatoms by Fluorine atoms. Structural pattern recognition in case of molecules is an important task in the field of bioengineering.Theoretical structure simulation is also employed in this technologically important field. An attempt has beenmade to look for the changes that take place due to fluorination in the technologically important polymer Polyformaldehyde.Electronic Density of States and Phonon modes in the material have been computed using First-principles calculationsbased on Density Functional Theory.
Journal: International Journal of Machine Intelligence
ISSN 0975-2927
Volume: 3;
Issue: 3;
Start page: 96;
Date: 2011;
VIEW PDF
DOWNLOAD PDF Original pageKeywords: Electron Density of States | First-principles | Phonons | Structural Pattern recognition | Theoretical structure simulation | Density Functional Theory | Fluorination | Polyformaldehyde
ABSTRACT
Fluorination of organic compounds is an important task which brings in changes in Physical and Chemicalparameters in the organic material. Even the structural pattern of the molecule gets altered due to replacement of Hydrogenatoms by Fluorine atoms. Structural pattern recognition in case of molecules is an important task in the field of bioengineering.Theoretical structure simulation is also employed in this technologically important field. An attempt has beenmade to look for the changes that take place due to fluorination in the technologically important polymer Polyformaldehyde.Electronic Density of States and Phonon modes in the material have been computed using First-principles calculationsbased on Density Functional Theory.