Ab initio Calculation of the17O and1H NMR Parameters for Various OH Groups:  Implications to the Speciation and Dynamics of Dissolved Water in Silicate Glasses

2001 ◽  
Vol 105 (17) ◽  
pp. 3422-3434 ◽  
Author(s):  
Xianyu Xue ◽  
Masami Kanzaki
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Silicate Glasses ◽  
Oh Groups ◽  
Nmr Parameters

Hydrogen Bonding of Methanol with Bridged OH Groups of Zeolites:  Ab Initio Calculation,1H NMR and FTIR Studies

1998 ◽  
Vol 102 (14) ◽  
pp. 2454-2463 ◽  
Author(s):  
J. Kotrla ◽  
D. Nachtigallová ◽  
L. Kubelková ◽  
L. Heeribout ◽  
C. Doremieux-Morin ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
1H Nmr ◽  
Ab Initio Calculation ◽  
Oh Groups ◽  
Ftir Studies

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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