3 papers
physics.chem-ph2025
Influence of Three-Body Effects on Halogen Bonding
Sharon A. Ochieng, Konrad Patkowski
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 1…
physics.chem-ph2024
Range separation of the interaction potential in intermolecular and intramolecular symmetry-adapted perturbation theory
Du Luu, Clemence Corminboeuf, Konrad Patkowski
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (IS…
astro-ph.EP2024
Accurate reference spectra of HD in H/He bath for planetary applications
H. Jóźwiak, N. Stolarczyk, K. Stankiewicz +9
The hydrogen deuteride (HD) molecule is an important deuterium tracer in astrophysical studies. The atmospheres of gas giants are dominated by molecular hydrogen, and simultaneous…