Abstract MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving at
Host–guest complexation between the dicationic viologen 1-tri(ethylene glycol)-1′-methyl-m-xylyl-4,4′-bipyridinium and cucurbit[7]uril (CB7) was studied at pH = 4.5 in water. The stability constants o
Kinisot.py command line KIE calculation: "python3 /usr/local/bin/Kinisot.py REACTANT.log TS.log --iso ATOM -t TEMP", where ATOM is number label of transferred proton and TEMP is the temperature (Kelvi
Source code, Windows executable, and outputs. Syntax is: HgMerB_kinetics [initial concentration of organomercurial (optional)] [number of steps with timestep tightening] [initial_timestep][pH] [type o
