Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics

2009 ◽  
Vol 15 (8) ◽  
pp. 935-943 ◽  
Author(s):  
Maciej Szaleniec ◽  
Renata Tokarz-Sobieraj ◽  
Wacław Witko
Keyword(s):  
Theoretical Study ◽  
Spectral Characteristics ◽  
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

Theoretical study of the excitation, spectral characteristics, and geometrical attenuation of regional seismic phases

1984 ◽  
Vol 74 (1) ◽  
pp. 79-90
Author(s):  
Michel Campillo ◽  
Michel Bouchon ◽  
Bernard Massinon
Keyword(s):  
Rayleigh Waves ◽  
Wave Amplitude ◽  
Theoretical Study ◽  
Epicentral Distance ◽  
Spectral Characteristics ◽  
Source Depth ◽  
Source Mechanisms ◽  
Lg Wave ◽  
Two Phases

Abstract We present a theoretical study of the generation and geometrical attenuation of regional crustal phases. We do this through the computation of seismograms in the epicentral distance range from 60 to 500 km. The geometrical attenuation of Lg waves with epicentral distance is of the form r−0.83. Pg wave amplitudes display a much stronger decay of the form r−1.5. The spectral density of the crustal transfer function for Pg waves is relatively flat for frequencies between 0.1 and 5 Hz while Lg wave spectra strongly fall off beyond 2 to 3 Hz. The excitation of Pg wave is insensitive to the depth of the source within the crust while the Lg amplitude is about 50 per cent higher for a source in the upper and middle crust than in the lower crust. The amplitudes of these two phases drastically decrease when the source is below the Moho. These results illustrate the important role of wave guide played by the crust for the propagation of Lg and Pg. We find that the geometrical attenuation of Pg and Lg waves is independent of source mechanisms. In the case of an explosion, the excitation of Pg is insensitive to the source depth. The Lg wave amplitude is small in comparison to Pg and Rayleigh waves and depends on the closeness of the source to an interface or to the free surface.

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