One of the most important constants in chemistry is the ionization (dissociation) constant (pKa). Estimating the pKa value(s) for a potential drug is critical, especially since computations are considerably less expensive ...

In this work, structures and energetics of (C3H6N6O6)2 and [(C3H6N6O6)2]+ molecules have been investigated via computational chemistry methods. Using Density Functional Theory, the neutral and positively charged dimer ...