Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phasen-Alkanes Using Internal Rotations

2003 ◽  
Vol 107 (17) ◽  
pp. 3139-3145 ◽  
Author(s):  
P. Vansteenkiste ◽  
V. Van Speybroeck ◽  
G. B. Marin ◽  
M. Waroquier
Keyword(s):  
Heat Capacity ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Internal Rotations

Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols

2006 ◽  
Vol 328 (1-3) ◽  
pp. 251-258 ◽  
Author(s):  
P. Vansteenkiste ◽  
T. Verstraelen ◽  
V. Van Speybroeck ◽  
M. Waroquier
Keyword(s):  
Heat Capacity ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation

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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