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Tagged with transition-state-theory theoretical-chemistry
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What is the reasoning behind the assumptions of Transition State Theory?
We were told in a first year introductory Thermodynamics and Kinetics lecture, and also from Wikipedia, that there are 3 main assumptions for the derivations used in Transition State Theory, but I'm ...
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Transition State search
I've been trying to find a transition state for the reaction of Pd + F2 with no luck. Has anyone ever tried a similar reaction, have they managed to get the TS? The reaction proceeds from the ...
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When are transition state's energy barrier "reasonable" at a certain temperature?
Every computational chemist who does a little bit of mechanistic studies has asked himself this question. When you obtain your first transition state and look at the activation barrier needed to ...
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