First principles study on the molecular structure and vibrational spectra of ketoprofen

2012 ◽  
Vol 97 ◽  
pp. 329-339 ◽  
Author(s):  
Lekun Liu ◽  
Hongwei Gao
Keyword(s):  
Molecular Structure ◽  
Vibrational Spectra ◽  
First Principles ◽  
First Principles Study

First-principles study of the phonon vibrational spectra and thermal properties of hexagonal MoS2

2015 ◽  
Vol 40 ◽  
pp. 1-6 ◽  
Author(s):  
Jiaonan Yuan ◽  
Zhenlong Lv ◽  
Qing Lu ◽  
Yan Cheng ◽  
Xiangrong Chen ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Vibrational Spectra ◽  
First Principles ◽  
First Principles Study

First-principles study of vibrational spectra on dihydride-terminated Si(001)/H surfaces

2000 ◽  
Vol 446 (1-2) ◽  
pp. L108-L112 ◽  
Author(s):  
Katsunori Tagami ◽  
Eiji Tsuchida ◽  
Masaru Tsukada
Keyword(s):  
Vibrational Spectra ◽  
First Principles ◽  
First Principles Study

Structure-dependent luminescence of tetra-(4-pyridylphenyl)ethylene: a first-principles study

2018 ◽  
Vol 20 (1) ◽  
pp. 41-45 ◽  
Author(s):  
Ziye Wu ◽  
Guozhen Zhang ◽  
Edward Sharman ◽  
Peng Cui ◽  
Jun Jiang
Keyword(s):  
Molecular Structure ◽  
First Principles ◽  
Fluorescence Properties ◽  
Tddft Calculations ◽  
First Principles Study ◽  
The Relationship

The relationship between the molecular structure and fluorescence properties of TPPE was investigated by TDDFT calculations.

Lattice dynamics, phonon vibrational spectra, and thermal properties of tetragonal SrPt3P: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27060-27067 ◽  
Author(s):  
Xiu-Qing Zhang ◽  
Zhao-Yi Zeng ◽  
Yan Cheng ◽  
Guang-Fu Ji
Keyword(s):  
Density Functional Theory ◽  
Thermal Properties ◽  
Vibrational Spectra ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
First Principles Study

The phonon vibrational spectra and thermal properties of the platinum-based superconductor SrPt3P are investigated by the generalized gradient approximation (GGA) in the framework of density functional theory (DFT).

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