Terwilliger, Adam M. and Lord, Richard L., "Do We Need to Analyze Spectra by Hand?" (2013). Student Summer Scholars Manuscripts. 100.
Computational chemistry uses computer science to explore structures and energies of chemical species. A typical computational chemistry output file contains tens or hundreds of thousands of text lines. Automation makes the analysis of these large data sets increasingly more efficient. In turn, we constructed computer programs using Python that allow us to focus our time upon the chemical interpretation of these results. We used these efficient analyses to study a vanadiumoxo species synthesized by our collaborators. Our calculations answer many questions about the redox states in these compounds, though they predict that the experimental crystal structure may not reveal all species present. Subsequently, in an effort to distinguish which species are present, we simulated the absorption spectra of the lowest energy structures. These spectra motivated a spectral analysis program written in Mathematica, with which we gain greater insight into why these compounds absorb light differently.