Design of CO2-philic Molecular Units with Large Language Models

Chem. Commun., 2025, Accepted Manuscript DOI: 10.1039/D5CC02652K, Communication Konstantinos Vogiatzis We demonstrate the use of large language models (LLMs) for designing molecules with high CO₂ affinity. By integrating LLM-generated candidates with DFT-based evaluation, we identified promising physisorption agents, showcasing emergent...