Credentials
Professional Appointments
- The National Academies of Science, Engineering, and Medicine Committee on, "Identifying Opportunities at the Interface of Chemistry and Quantum Information Science"
Areas of Expertise
- Computational Chemistry (NWChem, GAMESS, MOLCAS)
- Separation Science (Rare Earth Elements)
- Machine Learning for Chemistry
Research
Publications
Solvent Phase Optimizations Improve Correlations with Experimental Stability Constants for Aqueous Lanthanide Complexes
Solvent Extraction and Ion Exchange,
2023
Computational Modeling of Diphosphine Oxide and Diglycolamide Ligand Complexation to Lanthanides and Extraction from Acidic Media
ACS Symposium Series Vol. 1388, Rare Earth Elements and Actinides: Progress in Computational Science Applications, Chapter 16,
2021
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data
Journal of Chemical Information and Modeling,
2017
Computational Study of the Malonic Acid Tautomerization Products in Highly Concentrated Particles
The Journal of Physical Chemistry A,
2017