Bjarne Kreitz

Sorry for the late response. I'm just seeing this issue right now. Is it still open or has it been resolved? I don't think that it is a bug but...

Thanks for putting this togehter. I haven't tested it yet, but I think we need to modify it. The sticking coefficient for non-activated adsorption reactions should never exceed 1, which...

Yes, I agree with you. That depends on the a factor and the energy barrier. Highest temperature in input would make sense. We can also set an arbitrary evaluation temperature...

Thank you for the thorough review, Alon. I incorporated all your comments. Also, the functions `generate_adsorbate_double_shift_down_resonance_structures` and `generate_adsorbate_double_shift_up_resonance_structures` are actually redundant, so I removed them. Moreover, the unit tests failed...

Just making a comment so that it is no longer a stale PR. I'll pick up the work on resonance again soon.

@alongd I re-requested your review for this PR. I revised and cleaned up the code based on your comments. It would be great, if you could take another look at...

I saw that Jackson linked this PR to the open issue that the current RMG version cannot reproduce the results from a previous version. I was wondering what the purpose...

Okay, I think that a test to make sure that the catalysis example works is useful. However, we currently have many estimation routines for kinetics and thermophysical values that are...

Matts's solution wouldn't prevent RMG from finding the charged species in the first place, but only that it reacts further. I think that we want both solutions. This PR addresses...

This pull request adjusts the resonance code so that it is not applied to surface species, and it is actually rather trivial. Certainly, this is much easier than modifying all...