3 papers
physics.chem-ph2026
A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact term
Sarah L. V. Zahn, Luna Zamok, Sonia Coriani +1
The analysis of nuclear magnetic resonance parameters, such as the indirect nuclear spin-spin coupling constants, in terms of contributions from localised molecular orbitals is a c…
physics.chem-ph2025
Bromine and Iodine in Atmospheric Mercury Oxidation
Svend L. Bager, Luna Zamok, Stephan P. A. Sauer +1
We investigate the atmospheric oxidation of mercury Hg(0) by halogens, initiated by Br and I to yield Hg(I), and continued by I, Br, BrO, ClO, IO, NO2 and HO2 to yield Hg(II) or Hg…
physics.chem-ph2024
Atomic Decompositions of Periodic Electronic-Structure Simulations
Luna Zamok, Janus J. Eriksen
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional the…