scholarly journals Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics

2017 ◽  
Vol 13 (3) ◽  
pp. 1254-1262 ◽  
Author(s):  
Sandra Luber
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Perturbation Theory ◽  
Optical Activity ◽  
Density Functional ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Density Functional Perturbation Theory

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

scholarly journals Electronic and thermal properties of LuNi2B2C under pressure

2020 ◽  
Vol 48 (5-6) ◽  
pp. 469-479
Author(s):  
LILI LIU ◽  
YUHAN JIANG ◽  
LIWAN CHEN ◽  
YOUCHANG JIANG ◽  
YELU HE ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Perturbation Theory ◽  
Thermal Properties ◽  
Density Functional ◽  
Constant Pressure ◽  
Functional Theory ◽  
Density Functional Perturbation Theory ◽  
Temperature And Pressure

The electronic and thermal properties of LuNi2B2C were studied by performing density-functional theory (DFT) and density functional perturbation theory (DFPT). No virtual frequencies appear on the phonon spectrum, indicating that LuNi2B2C is dynamically stable in the tetragonal structure up to 30 GPa. The density of states at Fermi energy EF is nonzero and falls on the sharp peak, which is why LuNi2B2C has a high superconducting temperature. Moreover, the temperature and pressure dependences of bulk modulus, heat capacity at constant pressure and thermal expansion coefficient in a wide temperature (0-900 K) and pressure (0-30 GPa) ranges are presented in this study.

Inspecting the structural characteristics of chiral drug penicillamine under different pH conditions using Raman optical activity spectroscopy and DFT calculations

2021 ◽  
Vol 23 (38) ◽  
pp. 22119-22132
Author(s):  
Yu-Ting Guo ◽  
Yuan-Hui Xiao ◽  
Ji-Guang Zhang ◽  
Si-Da Bian ◽  
Jian-Zhang Zhou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Activity ◽  
Density Functional ◽  
Structural Characteristics ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Chiral Drug ◽  
Ph Conditions ◽  
Influence Of Ph

The structural characteristics of penicillamine and the influence of pH were characterized using Raman optical activity spectroscopy and density functional theory calculations.

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