Research Areas - Computational Chemistry
A carboxylic acid on the surface of TiO2. Pacific Northwest National Laboratory uses state-of-the-art computational methods of chemistry, solid state physics, and materials science to interpret experimental results and design new materials with favorable catalytic properties.
Over the last decade, computer simulations became the third branch of science on a par with laboratory experiment and mathematical theory. For instance, new catalysts for ammonia synthesis have recently been developed guided by density functional theory calculations and statistical and kinetic modeling. We use state-of-the-art computational methods of chemistry, solid state physics, and materials science to: 1) interpret experimental results and 2) design new materials with favorable catalytic properties. These calculations are performed primarily with a modern computational chemistry software, NWChem on massively parallel computers available through the Molecular Sciences Computing Facility. The goal of computational work is to design new materials for catalysis and to provide insights as the atomic level into the interaction of solids with adsorbed molecules and the behavior of catalytic sites.