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physics.chem-ph2026
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
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
Aromatic organic solutes in water exhibit a delicate balance between hydrophobic solvation and directional O-H hydrogen bonds, yet widely used force fields and state-of-t…