Ariana Beste is a research scientist in the Computer Science and Mathematics Division employed through the Joint Institute for Computational Sciences. Her research interest is theoretical and computational chemistry, in particular the calculation of rate constants in organic radical reactions using an improved description of low frequency modes, the understanding of catalytic reaction steps on oxide surfaces, and the direct computation of chemical energy differences.
Selected current research themes include:
- Calculation of α/β-selectivities in the pyrolysis of substituted phenethyl phenyl ethers
- Code development to compute rate constants including anharmonic corrections in the vibrational partition function of low frequencies interfaced to the NWChem program package
- Adsorption and dissociation of methanol on cerium oxide surfaces
- Direct calculation of bond energies within a numerical quantum chemistry program where energies can be calculated to a chosen and guaranteed precision but where residual errors are not systematic