Questions tagged [experimental]

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

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4
votes
0answers
31 views

If a molecule's theoretical formation energy is positive, can it still be synthesized?

I have designed a molecule using hydrocarbons A and B. I am getting the formation energy slightly positive (~0.04 eV). As per my experience, any positive formation energy means that the designed ...
7
votes
1answer
44 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 ...
5
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1answer
49 views

Order of diffraction pattern confusion in XRD experiment

Somewhere I came across this phrase: "expected diffraction angle for first order reflection." With respect to XRD do I take this as a rule of thumb that the diffraction will always be a ...
8
votes
1answer
105 views

What phosphorescence material emits light for a 1 hour period?

I am looking for a phosphorescence material that emits light (400nm - 600nm). The trick is I need the material not to heat up when absorbing or discharging the light, so basically, I hope it maintains ...
17
votes
1answer
401 views

Theoretical paper was rejected by the editor due to no experimental data: Is this common?

This may be a sensitive question that may cause theoretical scientists to feel injured. Today my paper was rejected after assigning it to the editor. Here is what the editor said about the reason: &...
9
votes
1answer
63 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 ...
13
votes
2answers
186 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.
52
votes
7answers
737 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?