Fritz Haber Institute of the Max Planck Society

Element-Specific DonorNumbers for Anions

Abstract Anion interactions with cations/molecules are crucial across chemistry and biology: in battery electrolytes, synthesis, atmospheric processes, and protein denaturation. Selecting the optimum anion represents an immense challenge, as anion interactions are diverse and com...

Benchmarking local geometry optimization algorithms for computational materials discovery

Most current computational materials discovery workflows are dependent on efficient and reliable structure relaxations in order to predict a hypothetical material's equilibrium structure. Besides an accurate description of the potential energy surface, this requires efficient and...