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

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

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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.

scholarly journals A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

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2013 ◽  
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Author(s):  
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Alberth Lari ◽  
Andrew P. Howes ◽  
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Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Diffraction Study ◽  
Solid State Nmr ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
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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 ◽  
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Author(s):  
Aydar Rakhmatullin ◽  
Ilya B. Polovov ◽  
Dmitry Maltsev ◽  
Mathieu Allix ◽  
Vladimir Volkovich ◽  
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Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Combined Approach ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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