Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

Researchers from the Faculty of Engineering at The University of Hong Kong (HKU) have made a significant discovery regarding ...

A multicolored 3D model of an enzyme binding double-stranded DNA against a light purple background Computational enzyme design could allow for reactions not seen in nature. Credit: Ian Haydon ...

Researchers from the Faculty of Engineering at HKU have made a significant discovery regarding quantum entanglement.The ...

Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...