3 papers
physics.chem-ph2025
Vibrational corrections to molecular properties including relativistic corrections at the level of the Zeroth-Order Regular Approximation
Louise Møller Jessen, Ronan Gleeson, Lars Hemmingsen +1
The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational co…
physics.chem-ph2023
On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes: A Relativistic DFT Study
Haide Wu, Lars Hemmingsen, Stephan P. A. Sauer
Thiolate containing mercury(II) complexes of the general formula [Hg(SR)] have been of great interest since the toxicity of mercury was recognized. Hg nuclear m…
physics.chem-ph2023
On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
Louise Møller Jessen, Stephan P. A. Sauer
In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs…