Structure Analysis of Disorder in a Molecular Crystal with Terahertz Spectroscopy and Solid-state Density Functional Theory

2018 ◽  
Author(s):  
Feng Zhang ◽  
Houng-Wei Wang ◽  
Keisuke Tominaza ◽  
Michitoshi Havashi ◽  
Tetsuo Sasaki
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Structure Analysis ◽  
Molecular Crystal ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Functional Theory

Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19672-19679 ◽  
Author(s):  
A. D. Squires ◽  
Adam J. Zaczek ◽  
R. A. Lewis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Spectral Features ◽  
Thermal Contraction ◽  
Vibrational Modes ◽  
Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

Examination of Phencyclidine Hydrochloride via Cryogenic Terahertz Spectroscopy, Solid-State Density Functional Theory, and X-ray Diffraction

2009 ◽  
Vol 113 (46) ◽  
pp. 13013-13022 ◽  
Author(s):  
Patrick M. Hakey ◽  
Matthew R. Hudson ◽  
Damian G. Allis ◽  
Wayne Ouellette ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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