Glad to note that PathGennie appears among the "Most Read Articles" at JCTC! 😀

PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories: pubs.acs.org/doi/10.1021/...

#CompChem #RareEvent #EnhancedSampling #PathSampling

BTW: Transition energy is 118.43 kcal/mol in vacuo with OMol25's eSEN Conserving Small model.

Not that much - those Christmas cookie eating should do the job... :)

#theochem #compchem #chemsky ⚛️🧪 #RareEvent #EnhancedSampling #PathSampling #PhysChem #chemchat #Chemistry #ChemBio #EdTech