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17 votes
Accepted

Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?

It's a great question! Some of my answer will be taken from my answer to your question on the AI stack exchange, but cross-site questions are allowed and your question here is slightly different so my ...
Nike Dattani - No Free Time's user avatar
14 votes

How to start a Machine Learning project for chemical properties prediction?

Admittedly, there are tons of materials on the chemistry + machine learning topics. Let me give one: An introductory text I find useful is Machine Learning in Chemistry from Janet and Kulik in ACS in ...
Greg's user avatar
  • 1,807
12 votes

How many spin states do Cu+ and Cu2+ have and why?

$\ce{Cu}^+$ This ion has 28 electrons. If all of them are up (i.e. aligned with the +z axis), then since each electron has a spin of magnitude 1/2, we would have a total spin of +14. If all of them ...
Nike Dattani - No Free Time's user avatar
11 votes

How many spin states do Cu+ and Cu2+ have and why?

Often when one is asked for the number of spin states, we are interested in determining the spin state of metal complexes containing these ions, rather than the lone ion itself. If you are interested ...
Tyberius's user avatar
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10 votes
Accepted

Calculation of the relative energies in a Spin Crossover material

The question highlights the difficulty in calculating an ab initio value for $T_{1/2}$ for a molecule like $\textrm{Fe(Phen)}_2\textrm{(SCN)}_2$, and specifically the fact that a highly cited 2018 ...
Nike Dattani - No Free Time's user avatar
10 votes

Spin State of Transition Metal complex

For computing the spin-state in a metal complex there are many methods available. I'll focus in DFT as one of the most used methodologies. In a single atom cluster (sometimes described as mononuclear ...
SalvaCardona's user avatar
  • 1,590
7 votes

Predicting magnetic moment of a metal complex computationally

The main question here is whether the question makes sense for ${\rm K}_3[{\rm Mn(CN)}_6]$ as a molecular complex. Looks like the material has a solid state structure https://materials.springer.com/...
Susi Lehtola's user avatar
  • 19.7k
3 votes

Predicting magnetic moment of a metal complex computationally

While this is an old question, let me chip in: These cyanides are essentially a potassium salt of the metal cyanide complex, so you can focus on the $\ce{[Mn(III)(CN)_6]^{3-}}$ complex. As for ...
Greg's user avatar
  • 1,807
3 votes
Accepted

Is hexaamminecobalt(III) chloride thermodynamically stable in pure water?

I think it is tricky to do the analysis in "pure water", since you cannot have a charged solution. Maybe what you mean is an aqueous solution at neutral pH? Based on what I saw in the ...
Stephen's user avatar
  • 721
2 votes

How do I determine the charge and spin multiplicity of a system?

My answer to "How to select charge and multiplicity for macro-molecules?" explains how to find the charge and multiplicity of a system. The reason why you cannot just figure it out based on ...
Nike Dattani - No Free Time's user avatar

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