2 papers
physics.chem-ph2024
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical a…
physics.chem-ph2023
Theoretical and numerical comparison of quantum- and classical embedding models for optical spectra
Marina Jansen, Peter Reinholdt, Erik D. Hedegård +1
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation ha…