Gordon Group Research Interests
The research performed by the ISU quantum chemistry group comprises a broad spectrum of developments and applications in ab initio electronic structure theory. The main theme of this research is the accurate elucidation of complex structures and mechanisms in organic and organometallic chemistry, in both the gas phase and in solution. Of particular interest to us are:
- processes in organosilicon chemistry, especially the ways in which this chemistry differs from than of the analogous carbon compounds;
- the molecular structure, bonding, and reaction mechanisms of titanium and zirconium chemistry, in order to deduce the fundamental differences between the chemistries of Group IVA and Group IVB;
- the roles of transition metals in homogeneous and heterogeneous catalysis;
- the fundamental nature of chemical vapor deposition processes for both main group and transition metal compounds ;
- the fundamental nature of bonding and reactivity of compounds that appear to be "hypervalent";
- the design of new high energy species and of new materials;
- the manner in which solvents affect molecular structure, bonding and reactivity.
- the design of new materials for extreme environments.
In order to investigate such a diverse chemical array of chemical phenomena, we are engaged in the development of several electronic structure tools and in the implementation of these tools into an electronic structure computer program. Among the important new methods currently under development are:
- a new method for treating the effects of solvation that includes explicit solvent molecules in a tractable manner;
- new methods for interfacing electronic structure calculations with dynamics;
- improved methods for obtaining accurate wave functions and properties for large molecules and for molecules containing heavy elements;
- efficient and effective methods for predicting spin-orbit coupling and related non-adiabatic phenomena;
- new, improved methods for analyzing and interpreting the results of complex electronic structure calculations.
- development of new methods for treating chemistry at surfaces.
- development of gridless density functional theory
To facilitate calculations such as those described above, our group develops, maintains and distributes (free of charge) the popular electronic structure suite of programs called GAMESS (General Atomic and Molecular Electronic Structure System). Because GAMESS is distributed freely, the development of the code benefits from contributions from many collaborators located around the world, in academia, government laboratories and industry. Among the many features of GAMESS, the most exciting are its enhanced performance due to a fully parallel implementation and the advantage it takes of modern graphics methods.