Ting-Chen

Unable to Determine Thermo Parameters for OON=N[Pt]

2

Kinetic Search can't determine the thermo data for ``` multiplicity 4 
1 O u0 p2 c0 {2,S} {3,S} 
2 O u0 p2 c0 {1,S} {5,S}
 3 N u1 p1 c0...

Kinetic Search Error of [Pt]ON([Pt])[O] (Surface_Abstraction_vdW family)

2

Kinetic Search for this species ``` multiplicity 2 1 O u0 p2 c0 {3,S} {5,S} 2 O u1 p2 c0 {3,S} 3 N u0 p1 c0 {1,S} {2,S} {4,S} 4...

Adding surface training reactions

1

- **Purpose**: Adding more surface training data into kinetic families. - **Method**: - Processing the new libraries  by using the script in David's RMG-Py branch [add_training_reactions](https://github.com/ReactionMechanismGenerator/RMG-Py/tree/add_training_reactions) (RMG-Py/ipython/kinetics_library_to_training.ipynb) - Adding the...

LHM & ERM NO oxidation and the adsorption configurations of NO2* bidentate

2

Inspired by [this paper](https://doi.org/10.1116/1.4903225), NO oxidation can proceed by 1. ```NO* + O* NO2* ``` Langmuir–Hinshelwood Mechanism(LHM) 2. ```NOgas + O* NO2* ``` Eley–Rideal Mechanism (ERM) This paper also proposed...

Singlet O=O vdW species in Surface_Adsorption_Abstraction_vdW

3

As we discussed in #458, the gas phase O2 will be represented as ```[O][O]```, which has the following adjaceny list notation: ``` 1 O u1 p2 {2,S} 2 O u1...

Duplicate surface reactions with the same kinetic

1

I received lots of duplicate reactions from the output.html file. The kinetic data is the same but some of them have different flux pairs. There are 24 out of 65...