Questions tagged [coordination]
Questions related to the coordination sphere.
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Model coordination complex using GROMACS or CP2K
Is it possible to compute a 3D model of a calcium EDTA complex and it's energy? If so, how should I go about doing it or where can I obtain relevant information regarding computation methods?
I ...
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Is hexaamminecobalt(III) chloride thermodynamically stable in pure water?
It is often said that "while cobalt(III) per se is strongly oxidising, hexamminecobalt(III) chloride is stable, even in concentrated hydrochloric acid, due to the strong donor properties of the ...
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Continuous Coordination Number Definition
I am interesting in quantifying the coordination number of some atoms in metals and am curious what approaches to defining a coordination number are possible for an atom. In particular, I am curious ...
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Why calculation of coordination numbers from Element-specific RDFs (ASE) doesn't make sense? [closed]
The link to the trajectory is here.I am using the module and similar code of the ASAP calculator from ASE. The problem is as follows, the running Coordination Number doesn't match the number of atoms ...
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How to calculate displacement in each coordinate and wrap w.r.t. lattice parameter?
The problem is my box is not orthorhombic (base angles different than 90 degrees). So, I am getting wrong results with the formula,
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How to get the coordination number from RDF in python ovito? [closed]
Basically, I am trying to get the running coordination number (CN), but the result isn't correct? I am multiplying the Radial Distribution Function (RDF) with ...
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18
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Extract coordination sphere from crystal structure
Some tools allow for a relatively inexpensive analysis of crystal field effects in metal complexes, starting from the coordination sphere. Additionally, there are multiple sources of crystal ...
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