19 citations · 29 across the 5 of their papers we have counts for
6 papers
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…
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…
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…
Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory
Du Luu, Konrad Patkowski
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connecte…
Efficient density-fitted explicitly correlated dispersion and exchange dispersion energies
Monika Kodrycka, Konrad Patkowski
The leading-order dispersion and exchange-dispersion terms in symmetry-adapted perturbation theory (SAPT), and , suffer from slow co…
First-order symmetry-adapted perturbation theory for multiplet splittings
Konrad Patkowski, Piotr S. Żuchowski, Daniel G. A. Smith
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinan…