This dataset contains training data for the multi-task constraining model for the QM descriptors on-the-fly computations. https://github.com/yanfeiguan/chemprop
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
The aim of several combustion experiments is the determination of the rate coefficients of important elementary reactions. The experimental conditions are usually selected on the basis of local sensit
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
