Research in Computational Science and Engineering focuses on thermodynamic behavior, fluid dynamics, reaction mechanisms (both biological and chemical), bioinformatics, and modeling devices and systems.
Our researchers employ a full spectrum of techniques from quantum mechanics through molecular simulation to continuum mechanics. Our approach focuses on bringing data-driven discovery and rational design to all areas of our chemical and biological research.
Michel Dupuis - Chemistry fundamentals for new energy technologies from multi-physics multi-scale modeling
Jeff Errington - Molecular simulation, statistical thermodynamics, interfacial phenomena.
Johannes Hachmann - Computational chemistry and materials science, virtual high-throughput and Big Data, machine learning, electronic structure theory and methods, quantum effects in catalysis and materials, rational design.
David A. Kofke - Statistical physics, molecular modeling and simulation, software engineering.