Data mining and statistical learning for the design of new materials with a focus on applying descriptive machine learning methods to analyze the error of predictive machine learning models. Organized an open data competition of materials properties on Kaggle and derived insights into the impact that the representation compared with the regressor has on the model performance (https://arxiv.org/abs/1812.00085)Used compressed-sensing techniques to identify simple descriptors of materials (http://advances.sciencemag.org/content/5/2/eaav0693.abstract)

Applied DFT functionals based on the random phase approximation to study excited states and non-covalent interactions of molecules.

Employed electronic structure calculations to determine transport characteristics in molecular and periodic systems.

Employed a combination of MD and DFT to model the role that solvent plays in charge localization for organic mixed-valence and cyanine systems.

Served over 2,100 official hours of volunteer community service during one year in the AmeriCorps. Created and delivered presentations to business professionals and community partners. Facilitated regular meetings involving school administrators and faculty. Created and implemented 10 volunteer service days allowing for volunteers to work in their community. Orchestrated and managed multiple 30-200 person community engagement events throughout the city that surpassed quotas by over 150%. Led teams of 30+ corporate volunteers through day-long community service projects involving training, event logistics, quality control, and conflict resolution. Guided a team of 10 inner city middle school students through year-long City Year service learning program. Developed and implemented year-long innovative after-school curriculum for 15+ inner-city youths.

Designed and employed unique syntheses using ammonia. Created novel borohydride complexes with divalent first row transition metals and characterized by NMR, UV-Vis, and IR spectroscopy. Derived the theory and implemented prototype C programs of Hartree-Fock, molecular integral transformation, second-order perturbation theory, and coupled-cluster theory with double excitations. Employed DFT and wave function based methods to investigate the electronic structure of newly-synthesized borohydride complexes.