Computational Molecular Design Laboratory

The Computing Molecular Design Laboratory (LCMD) at EPFL is a computational theoretical laboratory specializing in electronic structure theory for homogeneous catalysis and organic molecular materials. LCMD's research focuses on method development, conceptual work, and the interplay between quantum chemistry and machine learning techniques. They have made significant contributions to enhancing the fundamental comprehension of non-covalent interactions and identifying promising organic semiconductors. LCMD also excels in computational catalysis, developing machine learning models for rapid screening of prospective catalytic species. Their expertise has led to fruitful collaborations with experimental colleagues.