Hi! I'm a PhD student at City University in NYC. My research interests are pretty broad, but revolve around using computational methods to explore novel materials and chemistries coupled with experimental validation, although I'm a bench chemist at heart.
I'm currently working with Dr. Anton Oliynyk on synthesizing and studying novel intermetallic compounds. We use electronic structure calculations and machine-learning (ML) methods to predict things like crystal structures, thermodynamics or magnetism. Our research focuses on intermetallics involving uranium, thorium, and rare-earth elements, with every ML model we develop being experimentally validated.
For just under a year I was a research chemist for the applications group at ICL. I pretty much made foam and burned it. A more sophisticated response would be that I evaluated a bunch of different bromine and phosphorus-based flame retardants for applications in polyurethane foams. This included both R&D and market support for customers, making sure various international safety standards were met.
In undergrad I worked alongside Dr. Julia Schneider to synthesize both single molecule and polymeric organic semiconductors and Dr. Joshua Schrier to investigate these molecules computationally with density functional theory. We recently presented here on this and this .
The XRD Comparison Tool allows users to compare multiple .xy files from X-ray diffraction (XRD) experiments to identify impurities and phase differences. The XRD Pattern Matcher enables users to compare experimental .xy files with .cif crystal structure files for phase identification and material characterization.
This script parses .csv files produced by the high-throughput LMTO package and automatically produces easily readable & aesthetically pleasing plots ready for publication, posters or presentations.
Contributed to developing SA, a user-interactive Python script that parses .cif files based on structure type and creates a CSV table with site compositions, and heat maps for each site (up to 5 sites) and a heat map for compositions.
Contributed to developing CAF, a user-interactive Python script that offers tools for generating compositional features. It also provides interactive tools used for tasks such as filtering, sorting chemical formulas, and merging Excel files.
Contributed to some troubleshooting with this project by Bob Lee, a peer of mine at Columbia University. CBA is an interactive, command-line Python application designed for high-throughput extraction of minimum bond length and atomic mixing information from CIF files, used in solid-state chemistry.
Used Hückel theory to explore isomeric dimers by analyzing frontier orbitals and their orbital energies. This approach simplifies electron behavior, assuming sigma and pi electrons can be separated, and helps discern differences in bonding and stability between isomers based on eigenvalue ordering.
Synthesis of Pyrene Diimide Isomers with Tunable Excimer Formation
Johnston K., McCostis A., Mikita E., Jaffal E. & Schneider J.A.
Gordon Research Conference - Newry, ME
Materials Informatics: Binary/Ternary Composition and Structure Featurizer for ML Models
Materials Research Society Meeting and Exhibit - Boston, MA
Effect of Backbone Linearity on Mixed-Conductance in New Pyrene Dianhydride-Based Conjugated Ladder Polymers
Want to know how to run Gaussian calculations? Check below!
Want to know how to run VASP calculations? Check below!