Michel Dupuis
Research Topics
Chemistry Fundamentals for New Energy Technologies from multi-physics Multi-scale Modeling
Computational Science and Engineering
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.
Affiliated Faculty
Rubik Asatryan
Research Topics
Computational chemistry; chemical kinetics; combustion and pyrolysis; organometallic chemistry, catalysis and biocatalysis
Jeffrey Errington
Professor Jeffrey Errington is chair in the Department of Chemical and Biological Engineering.
Research Topics
Molecular simulation, statistical thermodynamics and interfacial phenomena
Ashlee Ford Versypt
Research Topics
Computational science and engineering; applied mathematics; mathematical biology; multiscale modeling; physiology; pharmacology; toxicology; kidney; bone; cancer; lung; pharmacokinetics; immunotherapy; drug delivery; tissue damage; porous materials; extracellular matrix; kinetics; transport; numerical methods
Rudiyanto Gunawan
Research Topics
Expertise: systems biology, bioinformatics, computational biology, mathematical modeling, systems analysis, design of experiments, network inference, process optimization. Applications: biopharmaceutical manufacturing, drug discovery & repurposing, systems pharmacology, monoclonal antibody, protein glycosylation, biogerontology, mitochondrial DNA, programmed cell death, circadian rhythms, stem cell differentiation
Johannes Hachmann
Research Topics
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 Kofke
Research Topics
Statistical physics; molecular modeling and simulation; software engineering
Viviana Monje
Research Topics
Molecular dynamics simulation; computational biophysics; statistical thermodynamics; lipid membrane modeling; protein-lipid interactions
Aurora del Carmen Munguía-López
Research Topics
Mathematical modeling, optimization, systems engineering, process design, multi-scale modeling, techno-economic analysis, life cycle assessment, social justice, sustainable supply chains and systems, plastics recycling, waste management
Johannes Nitsche
Research Topics
Transport phenomena; bioactive surfaces; biological pores; transdermal transport
Andrew Schultz
Research Topics
Molecular simulation; software engineering; cluster methods in statistical mechanics
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.