About me

• I develop software to solve scientific problems in the field of materials science.
• Recent publications:
  • pymatgen: 15 years of community growth, new functionality, and future prospects, arXiv (2026), arXiv:2610.23538
  • Influence of Packing Motifs on Photoluminescence Properties of Cocrystals of Energetic 3-Nitro-1H-1,2,4-triazole with Crown Ethers, Crystal Growth & Design, 26, 1545 (2026), DOI: 10.1021/acs.cgd.5c01074
  • Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations, Physical Chemistry Chemical Physics, 27, 24704 (2025), DOI: 10.1039/D5CP02945G, arXiv:2510.03975
  • Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite, Computational Materials Science, 244, 113188 (2024), DOI: 10.1016/j.commatsci.2024.113188, arXiv:2406.17510
  • Utilizing SciPy and other open source packages to provide a powerful API for materials manipulation in the Schrödinger Materials Suite, Proceedings of the 21st Python in Science Conference (2022), DOI: 10.25080/majora-212e5952-008, arXiv:2510.21756
• Contributed to several open source materials related software packages:
  • NWChem
  • Quantum ESPRESSO
  • OpenBabel
  • PACKMOL
  • pymatgen
  • scikit-learn
• Projects:
  • Effective Mass Calculator
  • VASP Raman
  • Ant-PMDA vibrations
  • Pentacene vibrations