An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red

2009 ◽  
Vol 11 (22) ◽  
pp. 4471 ◽  
Author(s):  
Patrick Owen Tuck ◽  
Robert Christopher Mawhinney ◽  
Manit Rappon
Keyword(s):  
Solvent Effect ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Nile Red ◽  
Dft Study ◽  
Td Dft

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft

DFT/TD-DFT study of solvent effect as well the substituents influence on the different features of TPP derivatives for PDT application

2013 ◽  
Vol 104 ◽  
pp. 315-327 ◽  
Author(s):  
Mateusz Dulski ◽  
Marta Kempa ◽  
Patrycja Kozub ◽  
Justyna Wójcik ◽  
Marcin Rojkiewicz ◽  
...  
Keyword(s):  
Solvent Effect ◽  
Dft Study ◽  
Td Dft

scholarly journals Relaxation of the excited N-(2-hydroxy benzylidene) aniline molecule: An ab initio and TD DFT study

2010 ◽  
Vol 122 (6) ◽  
pp. 857-865 ◽  
Author(s):  
Biswajit Chowdhury ◽  
Rina De ◽  
Pinaky Sett ◽  
Joydeep Chowdhury
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Aniline Molecule ◽  
Td Dft

A TD-DFT study on the electronic spectrum of Ru(II)L2 [L=bis(5′-methyl-2,2′-bipyridine-6-carboxylato)] in the gas phase and DMF solution

2006 ◽  
Vol 330 (1-2) ◽  
pp. 204-211 ◽  
Author(s):  
Ying Xu ◽  
Wen-Kai Chen ◽  
Mei-Juan Cao ◽  
Shu-Hong Liu ◽  
Jun-Qian Li ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Gas Phase ◽  
Dft Study ◽  
Td Dft

TD-DFT study on electronic spectrum property for Bepp2 and its related complexes

2003 ◽  
Vol 137 (1-3) ◽  
pp. 1093-1094 ◽  
Author(s):  
Y. Liao ◽  
Y.G. Chen ◽  
Z.M. Su ◽  
Y.H. Kan ◽  
H.X. Duan ◽  
...  
Keyword(s):  
Electronic Spectrum ◽  
Dft Study ◽  
Td Dft

Ab initio and TD-DFT study of the structural and spectroscopic properties of C30H10as a new buckybowl

2016 ◽  
Vol 24 (9) ◽  
pp. 577-587
Author(s):  
Syamak Nasiri Kokhdan ◽  
Adel Reisi-Vanani ◽  
Masood Hamadanian
Keyword(s):  
Ab Initio ◽  
Spectroscopic Properties ◽  
Dft Study ◽  
Td Dft

Solvation and electronic spectrum of Ni2+ ion in aqueous and ammonia solutions: A sequential Monte Carlo/TD-DFT study

2008 ◽  
Vol 353 (1-3) ◽  
pp. 66-72 ◽  
Author(s):  
Charles M. Aguilar ◽  
Wagner B. De Almeida ◽  
Willian R. Rocha
Keyword(s):  
Monte Carlo ◽  
Electronic Spectrum ◽  
Sequential Monte Carlo ◽  
Dft Study ◽  
Td Dft
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