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 …

Electron density-based implicit solvation models are a class of techniques for quantifying
solvation effects and calculating free energies of solvation without an explicit representation …

Geometry optimization is a crucial step in computational chemistry, and the efficiency of
optimization algorithms plays a pivotal role in reducing computational costs. In this study, we …

Based on a series of energy minimizations with starting structures obtained from the Baker
test set of 30 organic molecules, a comparison is made between various open-source …

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 …