The study of the electronic structure of molecules, and the
development of new methods to perform
these studies, forms an integral part of the work of the T-12 Group at
Los Alamos. The group has access to a number of ab initio and semiempirical
codes, both commercial (e.g., Gaussian 94) and in-house (MESA and TRUCHAS).
There are many applications of these capabilities to
specific projects, including
Actinide Chemistry,
Bioremediation,
Catalysis,
Organic Monolayers,
Solvent Effects,
High Temperature Superconductivity.
People in T-12 working in this area include: