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
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
Jupyter notebook includes code and explanation for the calibration of Na2S reaction kinetics through the shuffled complex evolution optimization algorithm and the validation thereof. Data comprises p
A zipped file containing:51M_Heteroatom.csv - 51M proton transfer steps from heteroatom acids to heteroatom bases, with SMIRKS, calculated log k1, and pKas,5KCarbonPT.csv - 5K proton transfer steps fr
