By utilizing the computational techniques of quantum and statistical mechanics, the DiStasio research group seeks to address challenging problems in theoretical chemistry and further our understanding of fundamental systems and processes of importance throughout all disciplines of chemistry, ranging from organic/inorganic chemistry (i.e., catalyst design, solvation/solvent effects) to biochemistry (i.e., stability, structure, and function of proteins, enzymes, and DNA/RNA, drug discovery) and materials science (i.e., molecular crystal polymorphism, forward and inverse design of novel materials).