3 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
Understanding X-ray absorption in liquid water: triple excitations in multilevel coupled cluster theory
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard…
cond-mat.mtrl-sci2020
Electronic Coupling between the Unoccupied States of the Organic and Inorganic Sub-Lattices of Methylammonium Lead Iodide a Hybrid Organic-Inorganic Perovskite Single Crystal
Gabriel J. Man, Cody M. Sterling, Chinnathambi Kamal +11
Organic-inorganic halide perovskites have been intensively re-investigated due to their applications, yet the opto-electronic function of the organic cation remains unclear. Throug…