Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium
SD Folkestad, AC Paul… - Journal of Chemical …, 2024 - ACS Publications
The X-ray absorption spectra of aqueous ammonia and ammonium are computed using a
combination of coupled cluster singles and doubles (CCSD) with different quantum …
combination of coupled cluster singles and doubles (CCSD) with different quantum …
[HTML][HTML] TDDFT and the x-ray absorption spectrum of liquid water: Finding the “best” functional
T Fransson, LGM Pettersson - The Journal of Chemical Physics, 2024 - pubs.aip.org
We investigate the performance of time-dependent density functional theory (TDDFT) for
reproducing high-level reference x-ray absorption spectra of liquid water and water clusters …
reproducing high-level reference x-ray absorption spectra of liquid water and water clusters …