Mixing of intermolecular and intramolecular vibrations in optical phonon modes: terahertz spectroscopy and solid-state density functional theory

2016 ◽  
Vol 6 (4) ◽  
pp. 386-409 ◽  
Author(s):  
Feng Zhang ◽  
Houng-Wei Wang ◽  
Keisuke Tominaga ◽  
Michitoshi Hayashi
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Optical Phonon ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Phonon Modes ◽  
Functional Theory ◽  
Intramolecular Vibrations

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.

Investigating Tautomeric Polymorphism in Crystalline Anthranilic Acid Using Terahertz Spectroscopy and Solid-State Density Functional Theory

2012 ◽  
Vol 116 (30) ◽  
pp. 8051-8057 ◽  
Author(s):  
Sean P. Delaney ◽  
Ewelina M. Witko ◽  
Tiffany M. Smith ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Anthranilic Acid ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Functional Theory

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

Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: Effect of dispersion force on the vibrational modes

2014 ◽  
Vol 140 (17) ◽  
pp. 174509 ◽  
Author(s):  
Feng Zhang ◽  
Michitoshi Hayashi ◽  
Houng-Wei Wang ◽  
Keisuke Tominaga ◽  
Ohki Kambara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
Density Functional Theory Calculation ◽  
State Density ◽  
Dispersion Force ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Theory Calculation

Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory

2009 ◽  
Vol 478 (4-6) ◽  
pp. 166-171 ◽  
Author(s):  
Tanieka L. Motley ◽  
Damian G. Allis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Functional Theory
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