From the 1 of 5 linked papers with an AI index.
5 papers
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Anna Hehn +40
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
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…
Resolving the Nature of the Lowest-Frequency Raman Mode of Liquid Water
Florian Pabst, Harald Forbert, Dominik Marx
The lowest-frequency Raman mode of water, observed through depolarized light scattering or optical Kerr effect techniques, is routinely used to track dynamic changes in water molec…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
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…