Molecular dynamics simulations have emerged as a crucial tool for elucidating the intricate behaviour of ions in various solvents. Recent advances in ab initio techniques and hybrid quantum mechanical ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

At the air-water interface, a negatively charged amino acid carries out a nucleophile attack on a gas molecule to convert it into a product. The reaction rate is enhanced due to significant reduction ...