Vinícius Cruzeiro's research with computational/theoretical chemistry aims at accurately describing the behavior of proteins, biomolecules, and related systems using molecular simulations, quantum mechanics, and machine learning representations while leveraging collaborations with experimentalists. This research area digs into fundamental aspects of nature at the intersection of physics, chemistry, and biology. Dr. Cruzeiro develops methodologies and software for molecular simulations and electronic structure calculations, including simulations to predict coupled electrochemical and pH effects, enhanced sampling techniques, and quantum mechanics/molecular mechanics approaches. Some of Dr. Cruzeiro's recent research interests include elucidating enzyme-catalyzed reaction mechanisms, making quantum calculations more accessible and efficient, describing the X-ray emission spectrum of liquid water, and providing quantitative predictions about the reactive update of N2O5 by aerosol particles in atmospheric chemistry.