activity
20182026
most citedeT 1.0: an open source electronic structure program with emphasis on coupled cluster and multilevel methods

145 citations · 275 across the 16 of their papers we have counts for

collaborators
Showing 2024Show all

1 paper · 1 filter

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…