Publications
2025
- Ueltzen, K., Naik, A. A., Ertural, C., Benner, P., & George, J. Can simple exchange heuristics guide us in predicting magnetic properties of solids? https://doi.org/10.26434/chemrxiv-2025-xj84d.
- Zimmermann, Y., et al. 34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery (Version 2), https://doi.org/10.48550/ARXIV.2505.03049.
- Ganose, A. M. et al. Atomate2: modular workflows for materials science. Digital Discovery 4, 1944–1973 (2025), https://doi.org/10.1039/D5DD00019.
2024
- Ghata, A., Bernges, T., Maus, O., Wankmiller, B., Naik, A. A., Bustamante, J., Gaultois, M. W., Delaire, O., Hansen, M. R., George, J., & Zeier, W. G. Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6. Advanced Energy Materials, 2402039, https://doi.org/10.1002/aenm.202402039
- Naik, A. A., Ueltzen, K., Ertural, C., Jackson, A. J. & George, J. LobsterPy: A package to automatically analyze LOBSTER runs. Journal of Open Source Software 9, 6286 (2024), https://doi.org/10.21105/joss.06286.
- Batatia, I. et al. A foundation model for atomistic materials chemistry, https://doi.org/10.48550/arXiv.2401.00096.
2023
- Naik, A. A., Ertural, C., Dhamrait, N., Benner, P. & George, J. A Quantum-Chemical Bonding Database for Solid-State Materials. Sci. Data 10, 610 (2023), https://doi.org/10.1038/s41597-023-02477-5.
- Pauw, B. R. et al. ‘Ultima Ratio’: Simulating wide-range X-ray scattering and diffraction, https://doi.org/10.48550/arXiv.2303.13435.
2022
- Arnold, M. et al. Investigations on electron beam irradiated rare-earth doped SrF 2 for application as low fading dosimeter material: evidence for and DFT simulation of a radiation-induced phase. J. Mater. Chem. C 10, 11579–11587 (2022), https://doi.org/10.1039/D2TC01773C.
- George, J. et al. Automated bonding analysis with crystal orbital hamilton populations. ChemPlusChem e202200123, https://doi.org/10.1002/cplu.202200123.
Our article also got featured in the journal and we submitted a cover profile and can be found here
2021
- Sahoo, S. K. et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. J. Phys. Chem. C 125, 13749–13758 (2021), https://doi.org/10.1021/acs.jpcc.1c03947.
Posters/Talks
Harnessing quantum chemical bonding analysis descriptors for material property predictions
Gave a talk about my research as MRS 2025
Material property predictions by incorporating quantum chemical bonding information
POSTER presented at STC 2024
A Quantum-Chemical Bonding Database for Solid-State Materials
POSTER presented at MC16 conference in Dublin, Ireland
Building quantum chemical orbital based bonding descriptor database
RSC 2023 Twitter conference
New descriptors for materials properties based on bonding indicators
Presented my research at SALSA 2022