Nuclear Quantum Effects in Chemical Reactions via Higher-Order Path Integral Calculations. Understanding the Reaction Mechanism and Intermediate Stabilization in Serine Racemase Using Multiscale Quantum-Classical Simulations.: Putting DFT to the test: A first principles study of electronic, magnetic and optical properties of Co3O4.  Enzyme structure captures four cysteines aligned for disulfide relay.  Simulations of Remote Mutants of Dihydrofolate Reductase Reveal the Nature of a Network of Residues Coupled to Hydride Transfer. How accurate are transition states from simulations of enzymatic reactions?