A solid-state density functional theory investigation of the effect of metal substitution (Metal=Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

2013 ◽  
Vol 1048 ◽  
pp. 214-222 ◽  
Author(s):  
Steven Pellizzeri ◽  
Ewelina M. Witko ◽  
Timothy M. Korter ◽  
Jon Zubieta
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
State Density ◽  
Metal Substitution ◽  
Functional Theory

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.

Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

2018 ◽  
Vol 20 (25) ◽  
pp. 17253-17261 ◽  
Author(s):  
Xiu-Qing Zhang ◽  
Jiao-Nan Yuan ◽  
Gurudeeban Selvaraj ◽  
Guang-Fu Ji ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Molecular Dynamic ◽  
Density Functional ◽  
Md Simulations ◽  
State Density ◽  
Structure Property ◽  
Functional Theory ◽  
Interaction Structure ◽  
Structures And Properties

Employing molecular dynamic (MD) simulations and solid-state density functional theory (DFT), we carried out thorough studies to understand the interaction-structure–property interrelationship of the co-crystal explosive 1 : 1 CL-20 : TNT.

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
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