Dr. Small’s research is at the interface of biology, chemistry and condensed matter physics where she applies computational techniques to address questions ranging from reactions in enzymes, which impact the design of pharmaceuticals for a variety of diseases, to reactions at the aqueous/semiconductor interface, which are necessary for the design novel renewable energy materials. Her scientific expertise is in two main areas: (1) Quantum Mechanical/Molecular Mechanical (QM/MM) modeling and simulations and (2) electronic structure methods using Gaussian-based Density Functional Theory (DFT).
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|Penn State University
|University of Houston
|Applied Math & Chemistry
Areas of Expertise
- Theoretical and Computational Chemistry
- Quantum Mechanical/Molecular Mechanical Methods
- Classical and ab initio Molecular Dynamics