Questions tagged [experimental]

Questions about experimental science related in any way to matter and of interest to some matter modelers.

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53
votes
7answers
877 views

Is there a database where we can find previously determined geometries of materials?

For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?
8
votes
1answer
72 views

How to calculate the volumetric energy density of a molecule?

I am trying to store hydrogen in a hydrocarbon. The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene. I want to calculate the ...
13
votes
2answers
194 views

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

I was wondering if all the recent success of perovskite solar cells was accomplished purely experimentally or if there was some materials modeling aspect in it.
9
votes
1answer
77 views

Absolute Valence and Conductance Band Position

Experimentally, determining the absolute valence and conductance band positions can be difficult. While DFT often underestimates band gaps, experimentally the band gap is a far more accessible ...