VL

V.J. Lagerweij

Authored

1 records found

Quantum to Transport

Modeling Transport Properties of Aqueous Potassium Hydroxide by Machine Learning Molecular Force Fields from Quantum Mechanics

In this work, the added value of machine learning (ML) molecular force fields (FF) for the community of molecular simulations is showcased by successfully calculating transport properties of aqueous potassium hydroxide (KOH (aq)). Classical FFs use relatively simple interatomic p ...