2 papers
physics.chem-ph2026
Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
Jan Kessler, Thomas Spura, Kristof Karhan +1
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site pot…
physics.chem-ph2026
Predicting the hydrogen bond strength from water reorientation dynamics at short timescales
Frederik Zysk, Ana Vila Verde, Naveen K. Kaliannan +2
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmet…