Á. M. Pendás

Minimum Hydration Shells of Small Polar Organic Hydrogen-Bond Acceptors in Explicit Water Clusters

Water plays an active role in organic chemistry, yet the number of explicit water molecules required to describe the local solvation environment of small organic substrates remains poorly established. Herein, we examine the solvation of five small polar hydrogen-bond (HB) acceptors using explicit molecular clusters con...