Questions tagged [reactivity]

Questions about or related to reactivity and/or reactions.

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How to Model Cations or Anions for Activation Energy Barrier Calculation in VASP for Electron Exchange Reactions?

I am interested in performing activation energy barrier calculations using VASP (Vienna Ab initio Simulation Package) specifically for reactions involving electron exchange. However, I am uncertain ...
Nidhi Tiwari's user avatar
4 votes
1 answer

How to simulate on a computer dissolution of one substance by another?

Is there any publicly available software to simulate this or some other method to see if one substance can be dissolved by the other (and preferably to see how fast)?
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4 votes
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Is there a computationally-accessible metric of "reactivity" in the medicinal-chemistry sense?

Occasionally a med-chemist will remark that they think a particular molecule has a 'reactive centre' and so should be de-prioritised (in the context of hit- and drug- discovery). Leaving aside known ...
lewiso1's user avatar
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How do scalar states with different multiplities make spin-forbidden reactions possible?

This question is related to How spin-orbit coupling makes spin-forbidden reactions possible? - Matter Modeling Stack Exchange Even more importantly, [H,S2]=0 fails for multi-electron systems even ...
Bottisham's user avatar
4 votes
2 answers

How spin-orbit coupling makes spin-forbidden reactions possible?

My question is related to the Wikipedia page of spin-forbidden reactions When a reaction converts a metal from a singlet to triplet state (or ...
Bottisham's user avatar
11 votes
1 answer

How reactivity of a organic molecule depends upon HOMO and LUMO

I am studying the dehydrogenation of an organic molecule. I see the HUMO-LUMO gap remains nearly the same for many dehydrogenated steps (for some steps, it is exactly the same) while the position of ...
astha's user avatar
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