Open access
Aug 2026
SolvateIt: A Tool for Solvating Molecules. A Case Study of Phloroglucinol in Solution
The explicit first solvation shell remains a pivotal challenge in quantum chemical studies of solution‐phase systems. A surface coverage‐based protocol to construct explicit solvation environment is presented, in which the number and arrangement of solvent molecules emerge from the percentage of Solvent Accessible Surf...
Yamil Hernández‐Urquieta, Andrea Moreno-Ceballos, M. Castro et al.
· Journal of Computational Che... · 0 citations