Kim's 'K'omputational 'K'emistry Project Area

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Theoretical Projects

This project area covers a variety of research projects with Kim Baldridge as PI and in collaborative efforts with several other chemists. Various aspects of computational chemistry are dealt with, including:

The development of new theories of modeling complex reaction systems includ ing:
- Study of reaction paths methodologies,
- Study of ab initio reaction dynamics methodologies,
- Study of methodologies to include effects of solvent
The creation and modification of software to carry out these computations i ncluding the consideration of parallel architectures.
The creation of visualization software to visual specific characteristics of the chemistry, such as
- Molecular structure
- Vibrational motions
- 3D molecular orbitals
- 3D molecular electrostatic potentials
The development of educational tools.

Long term goals include:

To better understand the structure, property and dynamics of chemical reactions, from first principles.
To provide any resulting computational and educational tools to the community at large.