Analytical and Forensic Chemistry Division


Computational Chemistry uses computer simulations to help solve chemical problems. It relies heavily on methods developed from theoretical physical chemistry, incorporated into efficiently computer programs, to predict the precise energies of molecules in different configurations.

Computational models are often called upon to enhance our understanding of specific experimental results as well as make experimentally testable predictions to further investigate a chemical hypothesis. Therefore, even purely-computational chemists who do not perform experiments themselves must still understand the motivations, assumptions, and caveats of their experimental collaborators. Computational chemistry is therefore a highly interdisciplinary subject that is always studied in conjunction with another field of chemistry.

All forms of computational chemistry are strongly linked to physical chemistry, since it is the physical forces between atoms that dictate their energies and behaviors. However, any system larger than a hydrogen atom cannot be solved analytically (that is, without any physical approximations), so great care must be taken to choose a model that is detailed enough to be able to capture the phenomenon of interest but still simple enough for the calculation to be feasible on modern computing equipment. Some applications require calculating the electronic structure of a molecule using quantum chemical models, while others may call for classical molecular dynamics simulations to examine kinetics and equilibrium properties, and other still may require statistical mechanical calculations to explain macroscopic properties of chemical systems.

The ability to extract the crux of a chemical problem and match it with the appropriate approximate model is a valuable, highly sought after skillset, particular in the pharmaceutical, biotechnology, and materials science industries. Therefore, it is highly valuable for all chemical researchers to have at least basic proficiency in commonly employed computational methods.

We invite you to check the profiles of Faculty listed here with computational interests. We are all engaged in leading-edge research in analytical/forensic, organic, or biophysical chemistry. A hallmark of our program is its interdisciplinary approach to science. Students have ample opportunities to collaborate with scientists in the departments of chemistry, biology and physics and other research units on campus and in the Capital Region.