Oxidation of Silver Cyanide Ag(CN)2– by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to Experiment

2020 ◽  
Vol 124 (51) ◽  
pp. 10787-10798
Author(s):  
Céline Léonard ◽  
Frédéric Le Quéré ◽  
Daniel Adjei ◽  
Sergey A. Denisov ◽  
Mehran Mostafavi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Simulation ◽  
Ab Initio Calculation ◽  
Oh Radical ◽  
Silver Cyanide

Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State

2018 ◽  
Vol 12 (6) ◽  
pp. 970-976
Author(s):  
S. O. Adamson ◽  
D. D. Kharlampidi ◽  
G. V. Golubkov ◽  
M. I. Manzhelii ◽  
S. S. Nabiev ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Moment Function ◽  
Oh Radical

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.

Sign in / Sign up

Export Citation Format

Share Document