Questions tagged [reaction-mechanism]

Questions about reaction mechanisms.

4 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
8
votes
0answers
57 views

Combustion models. How does one determine the most relevant reactions?

I am not entirely sure if this is better suited to Chemistry.SE or Matter modelling, but hey, you guys are nicer. I am fascinated by just how complicated combustion processes are. I was watching an ...
8
votes
0answers
65 views

Calculating single electron transfer

I'm thinking about doing some computational research about pyrazoline oxidation in chlorinated solvents under light. I've found plausible mechanism (article) that involves single electron transfer ...
5
votes
0answers
40 views

Reaction rate estimation for relatively complex reactions

I am looking for a summary of your favorite methods to estimate a reaction rate constant for a “complex” polyatomic reaction (requiring a cell of ~100 atoms) from ab initio methods (the one I have in ...
4
votes
0answers
64 views

Methods to study reaction mechanisms in solid state reactions and identifying intermediates

An example of a solid state reaction: sintering of an initial powder of reactants leading to a product. Densification of the sintered powder giving a highly pure product powder. What methods (ab ...