2 papers
cond-mat.mtrl-sci2025
Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses
Stefano Americo, Ivano E. Castelli, Kristian S. Thygesen
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electroch…
cond-mat.mtrl-sci2025
Self-consistent layer-projected scissors operator for band structures of complex 2D van der Waals materials
Dario A. Leon, Mikael Kuisma, Mikkel Ohm Sauer +6
We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS…