20 citations · 21 across the 3 of their papers we have counts for
3 papers
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…
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 $…
Emergence of hidden phases of methylammonium lead-iodide (CHNHPbI) upon compression
José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler +3
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield,…