2 papers
cond-mat.mtrl-sci2024
A Journey with THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
Ariadni Boziki, Frédéric Ngono Mebenga, Philippe Fernandes +1
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (TH…
cond-mat.mtrl-sci2024
Force-Matching Based Polarizable and Non-Polarizable Force Fields for Perovskite and Non-Perovskite Phases of CsPbI
C. Vona, M. Dankl, A. Boziki +2
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $…