scholarly journals Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives

ACS Omega ◽  
2020 ◽  
Vol 5 (6) ◽  
pp. 2541-2551 ◽  
Author(s):  
Damarla Ganesh ◽  
Elaprolu Narsimha Rao ◽  
Mottamchetty Venkatesh ◽  
Kommu Nagarjuna ◽  
Ganapathy Vaitheeswaran ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Time Domain ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
Functional Theory ◽  
Time Domain Terahertz Spectroscopy ◽  
Tetrazole Derivatives

An O(N) Time-Domain Method for Time-Dependent Density Functional Theory

2009 ◽  
Author(s):  
Chi Yung Yam ◽  
Fan Wang ◽  
GuanHua Chen ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Density Functional Theory ◽  
Time Domain ◽  
Density Functional ◽  
Time Domain Method ◽  
Time Dependent ◽  
Functional Theory ◽  
Domain Method ◽  
Dependent Density

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.

Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method

1999 ◽  
Vol 103 (40) ◽  
pp. 8062-8066 ◽  
Author(s):  
Z. X. Chen ◽  
J. M. Xiao ◽  
H. M. Xiao ◽  
Y. N. Chiu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heats Of Formation ◽  
Functional Theory ◽  
B3lyp Method ◽  
Tetrazole Derivatives

Terahertz spectroscopy of the crystalline α-quaterthiophene: A combined experimental and density functional theory study

2007 ◽  
Vol 445 (1-3) ◽  
pp. 47-50 ◽  
Author(s):  
P. Hermet ◽  
J.-L. Bantignies ◽  
D. Maurin ◽  
J.-L. Sauvajol
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
Density Functional Theory Study ◽  
Functional Theory

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
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