Computational Materials Chemistry

My interests span single molecules, 2D and bulk materials chemistry, with the focus being electronic structure, properties and reactivity across both organic and inorganic materials. In collaboration with experimentalists, theory is used to model and develop unusual and interesting phenomena. Projects include heterogeneous catalysis for biofuels; understanding the surface interactions of quantum dot sensitizers for light-activated organic synthesis; the interplay between molecular structure, crystal structure, and electronic structure of organic solar cells; the multi-step processes of atomic layer deposition for the growth of sub-monolayers and metal nanoparticles on graphene, strontium titanate and rutile;  the charge transport across OPVs, nanotubes, nanoflakes, and more.

• Novel molecular materials, 2D materials and interfaces; charge transport; solid-state interactions; metal ion separations; reactivity and mechanisms.

• Applications: organic photovoltaics (OPVs); heterogeneous catalysis; semiconductors, molecular junctions, organic dielectrics, metal e-waste recycling.

• Collaborators: Prof. Tobin J. Marks (Northwestern), Prof. J. Fraser Stoddart (Northwestern), Prof. Emily A. Weiss (Northwestern), Prof. Mike Bedzyk (Northwestern), Prof. Suzanne Bart (Purdue University), Prof. Jenifer Shafer (Colorado School of Mines), Prof. Jonathan Sessler (University of Texas at Austin), Prof. Bruggeman (University of Minnesota), Prof. Kushner (University of Michigan), Prof. Martin Mosquera (Montana State University).

Don't miss the electronic resources I've been gathering that include DFT codes, toolkits, databases, modeling suites and dynamics. Other useful stuff includes structural search engines, useful unit conversions, organizational tools, graphing/drawing software and reference managers. Lastly, chemistry magazines, educational resources and CompoundChem are not to be missed! These are continuously updated, so if you know of any DFT codes, databases, tools, etc. please share!