A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory (DFT) calculations

2013 ◽  
Vol 22 (8) ◽  
pp. 083301 ◽  
Author(s):  
Yuan-Zheng Chen ◽  
Shuo Li ◽  
Mi Zhou ◽  
Zuo-Wei Li ◽  
Cheng-Lin Sun
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Raman Spectra ◽  
Density Functional ◽  
Resonance Raman ◽  
Polyene Chain ◽  
Temperature Dependent ◽  
Functional Theory ◽  
Resonance Raman Spectra

Resonance Raman Spectra and Electronic Transitions in Carotenoids: A Density Functional Theory Study

2014 ◽  
Vol 118 (10) ◽  
pp. 1817-1825 ◽  
Author(s):  
Mindaugas Macernis ◽  
Juozas Sulskus ◽  
Svetlana Malickaja ◽  
Bruno Robert ◽  
Leonas Valkunas
Keyword(s):  
Density Functional Theory ◽  
Raman Spectra ◽  
Density Functional ◽  
Resonance Raman ◽  
Electronic Transitions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Resonance Raman Spectra

scholarly journals The electronic pseudo band gap states and electronic transport of the full-Heusler compound $ \mathbf{ Fe_2VAl}$

2021 ◽  
Author(s):  
Bernhard Hinterleitner ◽  
Fabian Garmroudi ◽  
Nikolas Reumann ◽  
Takao Mori ◽  
Ernst Bauer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electrical Resistivity ◽  
Dft Calculations ◽  
Electronic Transport ◽  
Density Functional ◽  
Temperature Dependent ◽  
Functional Theory ◽  
Heusler Compound ◽  
Gap States ◽  
Full Heusler

For $\rm Fe_2VAl$ the temperature-dependent Seebeck coefficient $S(T)$ and electrical resistivity $\rho(T)$ were calculated within the framework of density functional theory (DFT). The DFT calculations were extended in terms of...

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

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