BD Computational Chemistry Reasearch Group

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The BD Computational Chemistry Research Group applies quantum chemical methods and molecular simulations to investigate chemical phenomena across a broad spectrum, ranging from reaction mechanisms and organocatalysis in organic and organometallic systems to theory-guided drug and bioactive molecule design, supramolecular interactions, and the computational design of functional and photonic materials. By bridging scales and systems through close experimental collaboration, our research provides mechanistic and kinetic insight that supports, interprets, and guides experimental studies across diverse chemical and biological environments.