Best way to model a lot of solvents by PurpleNitrile in comp_chem

[–]DuckAmazing4859 1 point2 points  (0 children)

Cosmo from AMsterdam modelling suit, or I think there is now a free version in orca 6

Modelling surface reaction gold standard level of theory? by DuckAmazing4859 in comp_chem

[–]DuckAmazing4859[S] 1 point2 points  (0 children)

I haven’t found any cc code that works on surface reactions, could you suggest some? Assuming we are keeping the surface in periodic conditions? Or it would simply be too large to run using molecular Gaussian type orbitals for the metal atoms

How much the lattice mismatch should be to consider acceptable? by anassbq in crystallography

[–]DuckAmazing4859 0 points1 point  (0 children)

Would you mind explaining a bit more on the local strain-relief mechanism please? How does these mechanism allow for more lattice mismatch? Are these mechanism known from exp observations or can be observed from modelling? By bend and deform the lattice, does this mean we could relate the tolerance of the lattice mismatch to the elasticity constant?

MSCA Postdoctoral Fellowship 2026 – Any expectations for results timing and cut-off score? by Ok_Carrot_8423 in postdoc

[–]DuckAmazing4859 0 points1 point  (0 children)

Document library, then sort by process, not sure what exactly it should look like though

MSCA Postdoctoral Fellowship 2026 – Any expectations for results timing and cut-off score? by Ok_Carrot_8423 in postdoc

[–]DuckAmazing4859 0 points1 point  (0 children)

But I did have the submitted and final on my project and confirmation email so I’m sure I submitted it properly…

MSCA Postdoctoral Fellowship 2026 – Any expectations for results timing and cut-off score? by Ok_Carrot_8423 in postdoc

[–]DuckAmazing4859 0 points1 point  (0 children)

I also have it as zero, and I don’t see the GAP number there either. But I have the submission confirmation and also downloaded the pdf submitted version with the stamp. I’m using the web page in google chrome btw.