Mg‐S batteries hold great promise as a potential alternative to Li‐based technologies. Their
further development hinges on solving a few key challenges, including the lower capacity …

Accurate simulations of atomistic systems from first principles are limited by computational
cost. In high-throughput settings, machine learning can reduce these costs significantly by …

We present a molecular geometry optimization algorithm based on the gradient-enhanced
universal kriging (GEUK) formalism with ab initio prior mean functions, which incorporates …

We present a novel approach for systematically exploring the conformational space of small
molecules with multiple internal torsions. Identifying unique conformers through a systematic …

The climbing-image nudged elastic band (CI-NEB) method serves as an indispensable tool
for computational chemists, offering insight into minimum-energy reaction paths (MEPs) by …