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pp. 2817-2830 ◽  
Author(s):  
Kacper Drużbicki ◽  
Jadwiga Mielcarek ◽  
Anna Kiwilsza ◽  
Loic Toupet ◽  
Eric Collet ◽  
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Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
State Density ◽  
Cardiovascular Drug ◽  
Functional Theory ◽  
X Ray ◽  
Ft Ir

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

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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

The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydrates

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Vol 17 (14) ◽  
pp. 9326-9334 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Tiphaine Bardon ◽  
Matija Strlič ◽  
Philip F. Taday ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
State Density ◽  
Iron Sulfate ◽  
Spectral Features ◽  
Terahertz Frequency ◽  
Functional Theory

Solid-state density functional theory indicates that polariton absorption plays a central role in understanding the identifying terahertz-frequency spectral features of hydrated iron sulfate compounds.

scholarly journals Concomitant polymorphism and the martensitic-like transformation of an organic crystal

2017 ◽  
Vol 19 (42) ◽  
pp. 28502-28506 ◽  
Author(s):  
Michael T. Ruggiero ◽  
J. Axel Zeitler ◽  
Timothy M. Korter
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Solid State ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
State Density ◽  
Organic Crystal ◽  
Polymorphic Phase Transition ◽  
Functional Theory ◽  
True Nature

Terahertz vibrational spectroscopy and solid-state density functional theory together reveal the true nature of a pseudo-continuous crystalline polymorphic phase transition.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

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Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
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Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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