About me

• I develop software to solve scientific problems in the field of materials science.
• Recent first author publications:
  • Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations, Physical Chemistry Chemical Physics, (2025), DOI: 10.1039/D5CP02945G, arXiv
  • 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
  • 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
• Contributed to several open source materials related software packages:
  • NWChem
  • Quantum ESPRESSO
  • OpenBabel
  • pymatgen
  • scikit-learn
• Projects:
  • Effective Mass Calculator
  • VASP Raman
  • Ant-PMDA vibrations
  • Pentacene vibrations