Theoretical study of the molecular properties of methyl 2-azidopropionate and methyl 3-azidopropionate

2009 ◽  
Vol 894 (1-3) ◽  
pp. 80-87 ◽  
Author(s):  
R.M. Pinto ◽  
A.A. Dias ◽  
M.L. Costa
Keyword(s):  
Theoretical Study ◽  
Molecular Properties

Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid

2005 ◽  
Vol 244 (1-4) ◽  
pp. 195-198 ◽  
Author(s):  
Govindasamy Agalya ◽  
Chen Lv ◽  
Xiaojing Wang ◽  
Michihisa Koyama ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Molecular Properties

Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorinated phthalocyanines

2018 ◽  
Vol 42 (5) ◽  
pp. 3465-3472 ◽  
Author(s):  
Agnes Lincy Arokiyanathan ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Theoretical Study ◽  
Molecular Properties ◽  
Dft Studies ◽  
Metal Doped

This investigation reports the molecular properties of metal (M = Mg, Sc, Cu, Zn) doped-fluorinated phthalocyanines (M-FPcs) and their ability to separate and capture CO2 in the presence of H2O using DFT studies.

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

2008 ◽  
Vol 106 (20) ◽  
pp. 2333-2344 ◽  
Author(s):  
Jana Páleníková ◽  
Michal Kraus ◽  
Pavel Neogrády ◽  
Vladimir Kellö ◽  
Miroslav Urban
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Molecular Properties ◽  
Electronic Excited States
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