Browsing Inorganic and Physical Chemistry (IPC) by Subject "Ab Initio MD Simulations"
Now showing items 1-1 of 1
-
Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions
(2018-08-11)Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and biochemistry. The pKa value, or equilibrium dissociation constant, ...