Event starts on 2019.09.02 for 3 days in Semarang
http://icdm.upgris.ac.id | https://ifory.id/conf-abstract/Hg7y6LBbh
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Corresponding Author
Harumi Sato
Institutions
Kobe University
Abstract
The absorption peaks observed in the terahertz (THz) region reflect a higher-order structure, crystalline structure, and intermolecular interactions such as hydrogen bonding. Therefore, THz spectroscopy and low frequency Raman spectroscopy are unique techniques for analysing higher-order conformations and intermolecular interactions in semicrystalline polymers. We have investigated changes of the higer-order strucure and hydrogen bondins of several kinds of polymers such as poly(glycolic acid) (PGA), poly-(R)-3-hydroxybutyrate (PHB), polylactic acid (PLA), poly(ε-caprolactone) (PCL), poly (butylene succinate) (PBS), poly (ethylene terephthalate) (PET) and poly (butylene terephthalate) (PBT), and so on by THz spectroscopy and THz Raman spectroscopy with quantum chemical calculations (QCCs).
Keywords
terahertz spectroscopy, low frequency Raman spectroscopy, polymer
Topic
Polymer
Corresponding Author
Deok-Yong Cho
Institutions
Department of Physics, Chonbuk National University
Abstract
X-ray absorption spectroscopy (XAS) is an easy and nice method to examine the chemical and local structural properties of materials which measures the X-ray absorption coefficients with various incident X-ray energies. XAS can reveal the atomic coordination and the intersite or intrasite electron-electron interactions for each atomic species, so that it can be commonly employed for identifying the local electronic structures of condensed matter. In this talk, I would like to overview the general principles of XAS for the local structural identification, and showcase some examples of theoretical considerations for metal oxide systems including manganites, double perovskite cobaltites and hafnia-zirconia. For the simulation of soft XAS spectra, the concept of configuration interactions with atomic multiplets is employed. For the simulation of hard XAS spectra (so-called XANES), the ab-initio real space multiplet scattering calculation (FEFF) is employed.
Keywords
X-ray absorption spectroscopy, XANES, FEFF, Configuration interactions, Atomic multiplets
Topic
DV-Xa Method
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