CTA Leader: Dr. William Mattson
The Chemistry, Biology, and Materials Science (CCM) CTA covers computational tools used to predict basic properties of chemicals and materials, including nano- and biomaterials. Properties such as molecular geometries and energies, spectroscopic parameters, intermolecular forces, reaction potential energy surfaces, and mechanical properties, are being addressed. Within the DoD, quantum chemistry, molecular dynamics, statistical mechanics, and multiscale methods are used to design new chemical, polymer, nano- and bio- molecular systems, for fuel, lubrication, laser protection, explosives, rocket propulsion, catalysis, structural applications, fuel cells, and chemical defense. Solid-state modeling techniques are employed in the development of new high-performance materials for electronics, optical computing, advanced sensors, aircraft engines and structures, semiconductor lasers, advanced rocket engines components, and biomedical applications. Of recent emerging interest in the CCM CTA are methodologies that cover bioinformatics tools, computational biology, and related areas, such as cellular modeling.