Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects

2013 ◽  
Vol 117 (2) ◽  
pp. 706-718 ◽  
Author(s):  
Claudio Quarti ◽  
Alberto Milani ◽  
Chiara Castiglioni
Keyword(s):  
Ab Initio ◽  
Ir Spectrum ◽  
Ab Initio Calculation ◽  
Helical Symmetry

Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs

2012 ◽  
Vol 116 (28) ◽  
pp. 8299-8311 ◽  
Author(s):  
Claudio Quarti ◽  
Alberto Milani ◽  
Bartolomeo Civalleri ◽  
Roberto Orlando ◽  
Chiara Castiglioni
Keyword(s):  
Ab Initio ◽  
Crystalline Structure ◽  
Ir Spectrum ◽  
Ab Initio Calculation ◽  
Nylon 6

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

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