98 citations · 140 across the 5 of their papers we have counts for
5 papers
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…
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…
A-site Cation Influence on the Conduction Band of Lead Bromide Perovskites
Gabriel J. Man, Chinnathambi Kamal, Aleksandr Kalinko +7
Hot carrier solar cells hold promise for exceeding the Shockley-Queisser limit. Slow hot carrier cooling is one of the most intriguing properties of lead halide perovskites and dis…
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…
Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water?
Matteo Cavalleri, Michael Odelius, Dennis Nordlund +2
We analyze the performance of two different core-hole potentials in the theoretical modeling of XAS of ice, liquid and gas phase water; the use of a full core-hole (FCH) in the cal…