Understanding reactivity, aromaticity and absorption spectra of carbon cluster mimic to graphene: a DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79768-79780 ◽  
Author(s):  
Bapan Saha ◽  
Pradip Kr. Bhattacharyya
Keyword(s):  
Absorption Spectra ◽  
Carbon Cluster ◽  
Dft Study ◽  
Td Dft ◽  
Effect Of Doping

Effect of doping B and/or N on the reactivity, aromaticity and absorption spectra of graphene and functionalized (–OH and –COOH) carbon cluster mimicking graphene is studied using DFT, DFRT and TD-DFT.

Absorption spectra of recently synthesised organic dyes: A TD-DFT study

2010 ◽  
Vol 110 (12) ◽  
pp. 2121-2129 ◽  
Author(s):  
Denis Jacquemin ◽  
Julien Preat ◽  
Eric A. Perpète ◽  
Carlo Adamo
Keyword(s):  
Absorption Spectra ◽  
Organic Dyes ◽  
Dft Study ◽  
Td Dft

Absorption spectra of PTCDI: A combined UV–Vis and TD-DFT study

2012 ◽  
Vol 97 ◽  
pp. 703-710 ◽  
Author(s):  
Mircea Oltean ◽  
Adrian Calborean ◽  
George Mile ◽  
Mihai Vidrighin ◽  
Monica Iosin ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Dft Study ◽  
Td Dft

TD-DFT study of the electronic absorption spectra of iron(III) monoisothiocyanate

Polyhedron ◽  
2015 ◽  
Vol 90 ◽  
pp. 41-46
Author(s):  
Erika Elijošiutė ◽  
Dalia Jankūnaitė ◽  
Olegas Eicher-Lorka
Keyword(s):  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Dft Study ◽  
Td Dft

A TD-DFT study of the absorption spectra of fast dye salts

2005 ◽  
Vol 410 (4-6) ◽  
pp. 254-259 ◽  
Author(s):  
Denis Jacquemin ◽  
Julien Preat ◽  
Eric A. Perpète
Keyword(s):  
Absorption Spectra ◽  
Dft Study ◽  
Td Dft
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