Computational Science and Engineering

Image of computer generated molecule.

Instructional molecular simulation module describing osmosis

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. 

Research Projects

Computational and Data-Enabled Science and Engineering Faculty

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.