Questions tagged [metal-complexes]
Questions regarding metal complexes - compounds of metal ions coordinated by ligands.
6
questions
6
votes
0answers
54 views
What will be the cohesive energy of an alloy in LAMMPS?
The cohesive energy of a pure material is generally termed as the energy of a unit cell divided by the number of atoms. what will be cohesive energy of an alloy in LAMMPS? I am running LAMMPS for $\ce{...
18
votes
1answer
772 views
Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?
(1) Commonly, the metal is at the active site which needs the most prediction precision.
(2) Typically, there is only one (or a few) metals in a protein, which contains far more other atoms. So, the ...
13
votes
2answers
851 views
How many spin states do Cu+ and Cu2+ have and why?
I know an electron can have two spin states, "spin up" and "spin down", but recently I was asked how many spin states do $\ce{Cu^+}$ and $\ce{Cu^{2+}}$ have, and why? Does anyone ...
11
votes
1answer
133 views
Predicting magnetic moment of a metal complex computationally
Recently, for entrance exams, I have been dealing with a lot of weird compounds. One of them is $\ce{K3[Mn(CN)6]}$.
The objective was to predict the magnetic moment of the above complex.
I predict ...
14
votes
2answers
123 views
Spin State of Transition Metal complex
What are the best possible methods and available software to compute the spin-state energetics of transition metal complexes?
20
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1answer
214 views
Calculation of the relative energies in a Spin Crossover material
Spin Crossover (SCO) complexes are a particular type of molecular entities which are usually formed by a metal ion (general $\ce{Fe(II)}$ or $\ce{Co(III)}$) complexed by several ligands with donor N ...
