scholarly journals Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

2018 ◽  
Vol 211 ◽  
pp. 425-439 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Johanna Kölbel ◽  
Qi Li ◽  
J. Axel Zeitler
Keyword(s):  
Phase Transition ◽  
Solid State ◽  
Time Domain ◽  
Density Functional ◽  
Molecular Crystals ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Dynamics Simulations ◽  
Transformation Processes

Experimental terahertz time-domain spectroscopy and theoretical solid-state ab initio density functional theory and molecular dynamics simulations are used to elucidate the structures, dynamics, and phase transformation processes of molecular crystals undergoing a solid-state order–disorder transition.

Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory

2014 ◽  
Vol 14 (10) ◽  
pp. 4997-5003 ◽  
Author(s):  
Mikhail V. Vener ◽  
Elena O. Levina ◽  
Oleg A. Koloskov ◽  
Alexey A. Rykounov ◽  
Alexander P. Voronin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Molecular Crystals ◽  
Lattice Energy ◽  
State Density ◽  
Functional Theory ◽  
Two Component

Study on the Terahertz Time Domain Spectrum of P-Chloroaniline

2012 ◽  
Vol 441 ◽  
pp. 741-745
Author(s):  
Si Chen ◽  
Chao Yan ◽  
Bin Luo ◽  
Bin Yang
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Time Domain ◽  
Azo Dye ◽  
Density Functional ◽  
Phonon Mode ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Bonding Force ◽  
The Density Functional Theory

P-chloroaniline is one of the most important azo dye intermediates. It is a highly desired research on the identification of P-chloroaniline. Terahertz time domain spectroscopy (THz-TDS) is sensitive to the molecule structure of compound. In this paper, the spectra of P-chloroaniline located at the region from 0.1 to 3 THz were tested by THz-TDS system, and then the geometry structure of p-chloroaniline at the range of 0 THz to 10 THz was optimized, resonance frequency was calculated by Gussian03 software based on the density functional theory (DFT). The results showed that the absorbance peaks at 1.96 THz and 2.20 THz were caused by the hydrogen bonding force or crystal phonon mode, and suggested that it is feasible to identify P-chloroaniline by THz-TDS, which is of great value to the examination of banned azo dyes in the future.

scholarly journals A study of plant growth regulators detection based on terahertz time-domain spectroscopy and density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (46) ◽  
pp. 28898-28907
Author(s):  
Xiaoxue Du ◽  
Yafei Wang ◽  
Xiaodong Zhang ◽  
Guoxin Ma ◽  
Yong Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Time Domain ◽  
Density Functional ◽  
Quantitative Detection ◽  
Label Free ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Qualitative And Quantitative ◽  
Terahertz Technology ◽  
Non Destructive

Terahertz technology is receiving increasing attention for its use as an efficient non-destructive, non-contact and label-free optical method for qualitative and quantitative detection.

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

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
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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