aromatic solvation 1CCSD(T) accuracy 1hydrophobic effects 1machine learning potentials 1pi-hydrogen bonding 1
From the 1 of 3 linked papers with an AI index.
3 papers
physics.chem-ph2026
Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and Hydrophobicity
Nore Stolte, Harald Forbert, Yury Lysogorskiy +2
The paper presents a data‑efficient machine‑learning interatomic potential, trained on CCSD(T) data, that accurately captures the balance of π‑hydrogen bonding and hydrophobic solv…
physics.comp-ph2025
Formation of abiogenic hydrocarbons in supercritical fluids under Earth's upper mantle conditions
Nore Stolte, Tao Li, Ding Pan
The formation of hydrocarbons in Earth's interior has traditionally been considered to have biogenic origins; however, growing evidence suggests that some hydrocarbons may instead…
physics.chem-ph2024
When Theory Meets Experiment: What Does it Take to Accurately Predict H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?
Dietmar Paschek, Johanna Busch, Angel Mary Chiramel Tony +5
In this contribution, we compute the H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information…