By solving the Schrödinger equation, software packages like the Generalized Atomic and Molecular Electronic Structure System (GAMESS) can be used to study geometrical and electronic structure of molecular systems.
In my work I have contributed code to the GAMESS package that models the interaction of ultra-violet radiation with molecules in the gas-phase and in condensed media.
The interactions between molecules involves a delicate balance of several forces. In short, these forces are categorized as classical-like electrostatic and polarization interactions and quantum mechanical exchange and dispersion interactions.
The reason why water is involved in many environmental and biological processes on earth is attributed to its electrostatic and polarization interactions that help it bind to itself and many other compounds.
With a thorough understanding of intermolecular interactions it becomes possible to
High Performance Computing
Highly sophisticated computational simulations, including the application quantum chemical methods, has been made possible through the use of computer severs linked together by fast interconnects.
In order to make efficient use of these large computer clusters scientists are challenged to devise algorithms that efficiently utilize many thousands of CPUs simultaneously.
By continuously optimizing and improving scientific programs, scientists can simulate increasingly complex and more realistic systems.
I am active in the development of the Avogadro package. My goal is to find new ways to visualize quantum chemical properties of molecules.