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4 votes

Continuous Coordination Number Definition

Continuous coordination numbers are very commonly used in the enhanced sampling/free energy world, where they form the basis of different types of collective variables (e.g., coarse-grained reaction ...
Kristof Bal's user avatar
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4 votes

Continuous Coordination Number Definition

One can start with the definition of the usual, integer coordination number (which as the OP said is not a continuous function of the geometry), and smoothen its discontinuities. The (integer) ...
wzkchem5's user avatar
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3 votes
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Can a material be a conductor in one direction and a semiconductor in another direction?

If I understand your question, the answer is yes. Really, the only requirement is anisotropy. Consider e.g. a half-filled 1d chain. It is metallic along the chain and insulating perpendicular to it. I ...
Ty Sterling's user avatar
3 votes
Accepted

How to pre-optimize metal-organic complexes in RDKit using UFF?

Okay, there's a bunch to answer here, but I'll do my best. Take a look at the page for Tetraamminecopper(2+) sulfate on pubchem. The SMILES on there is incorrect and no geometry can be generated on ...
Geoff Hutchison's user avatar
2 votes

Any software that can model eddy currents?

I found couple of tools online. Here I collate the ones I think are relevant: MEMEP3Dtool: Three-dimensional (3D) electro-magnetic modeling tool for superconductors and normal conductors using the ...
Vandan Revanur's user avatar

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