Yolanda Small

Yolanda Small is a research associate of the Theory & Computation Group in the Center for Functional Nanomaterials at Brookhaven National Laboratory. Yolanda graduated from The Pennsylvania State University in 2007 with a Ph.D. in Chemistry, under the direction of Professor Sharon Hammes-Schiffer. Yolanda’s graduate research focused on quantum mechanical/molecular mechanical methods to study proton and hydride transfer reactions in enzymes. As a postdoctoral research associate in BNL’s Computational Science Center, Yolanda gained experience with several methods on the IBM Bluegene supercomputer. She utilized free energy molecular dynamics simulations to calculate the pKa shifts of ionizable residues in cellulose degrading enzymes, Car-Parrinello molecular dynamics methods to calculate the density of states and band gaps of gold clusters, and nudged elastic band simulations to analyze the mechanistic pathway in viruses. Yolanda’s current research utilizes density functional theory to study biomimetic catalysts that are important for alternative fuel production and their implications for nanosystems.

Last Modified: August 1, 2008
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One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOE’s Office of Science by Brookhaven Science Associates, a limited-liability company founded by Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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