Retinal in bacteriorhodopsin and related molecular models investigated with Raman spectroscopy and density functional theory calculations

2011 ◽  
Vol 42 (6) ◽  
pp. 1207-1214 ◽  
Author(s):  
Matteo Tommasini ◽  
Andrea Lucotti ◽  
Giuseppe Zerbi
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Models ◽  
Functional Theory

scholarly journals Investigation of the cis–trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34493-34500
Author(s):  
Mei-Chun Huang ◽  
Wei-Hao Chen ◽  
Chen-Wei Huang ◽  
Kuei-Yen Huang ◽  
Jia-Cherng Horng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Amino Acid Residues ◽  
Functional Theory ◽  
Solvent Interactions ◽  
Positively Charged

The low-wavenumber Raman spectra in combination with theoretical calculations via solid-state density functional theory (DFT)-D3 are displayed. The vibrational structures and interaction with solvent of poly-l-proline and the oligoproline P12 series are identified.

scholarly journals Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

2015 ◽  
Vol 17 (34) ◽  
pp. 22009-22014 ◽  
Author(s):  
Pouya Partovi-Azar ◽  
Thomas D. Kühne ◽  
Payam Kaghazchi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Lithium Sulfur Batteries ◽  
Dynamics Simulations ◽  
Lithium Sulfur

Using density functional theory calculations and ab initio molecular dynamics simulations, we have observed a clear evidence of Li2S4 → Li2S2 transition by studying systematic changes in the simulated Raman spectra of (Li2S4)n, n = 1, 4, and 8, towards that of (Li2S2)8.

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