As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …

With the establishment of machine learning (ML) techniques in the scientific community, the
construction of ML potential energy surfaces (ML-PES) has become a standard process in …

Full-dimensional potential energy surfaces (PESs) based on machine learning (ML)
techniques provide a means for accurate and efficient molecular simulations in the gas and …

Given the extensive use of fluorination in molecular design, it is imperative to understand the
solvation properties of fluorinated compounds and the impact of the C–F bond on …