2 papers
cond-mat.mtrl-sci2025
Computational tuning of the elastic properties of low- and high-entropy ultra-high temperature ceramics
Samuel J. Magorrian, Ljiljana Stojanović, Lara Kabalan +4
Ultra-high temperature ceramics (UHTCs) represent a class of crystalline materials for extreme environments. They can withstand extremely high temperatures but are mechanically dif…
physics.chem-ph2024
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic +2
A significant challenge in computational chemistry is developing approximations that accelerate \emph{ab initio} methods while preserving accuracy. Machine learning interatomic pot…