Showing posts with the label Chemical CalculationsShow All
Doping and Alloying Calculations
How to calculate the ionicity factor ?
To learn how to determine the ionicity factor qualitatively check the following article of Zaoui https://materials-sciences-algerien1970.blogspot.c…
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Wien mailing list
The ionic state is a result or an assumption?
This question is made by many researchers dealing with the ab-inition calculations and especially when working with the wien2k code. To know …
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Tutorials
The nature of the chemical bonding from the density of states
Here we will explain how to determine the nature of the chemical bond from the density of states DOS. We take the example of the compound Bi2S3 …
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Wien2k
Calculations of NMR chemical shifts in solids ( Peter Blaha )
Calculations of NMR chemical shifts in solids Peter Blaha Institute of Materials Chemistry TU Vienna, Austria.
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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