Anjali Kumari holds a master's degree in Physics from Hemwati Nandan Bahuguna Garhwal University (HNBGU), India. She has a background in programming, data analytics, and research in materials science and ab initio methods. She works on developing machine learning algorithms for materials property prediction, integrating computational simulations with artificial intelligence techniques. Her broader research interests include computational materials design, high-throughput materials screening, uncertainty quantification in machine learning models, and the development of interpretable AI frameworks for materials science applications.

Kumari, A., Shrivastava, A., & Adam, J. (2026). Machine learning-based modeling of double perovskites via multi-output prediction of bandgap and dielectric properties. Computational Materials Today, 11, 100059. https://doi.org/10.1016/j.commt.2026.100059

Kumari, A., Shrivastava, A., & Adam, J. (2026). Electronic and Optical Properties of Sodium-Based Double Perovskites: A First-Principles Study. (Accepted Manuscript) 2026 International Conference on Optical MEMS and Nanophotonics (OMN).

Kumari, A., Ali, A. B. M., Abraham, J. A., Mishra, A. K., Kallel, M., Shewakh, W. M., Formanova, S., & Sharma, R. (2025). A Comprehensive DFT Analysis of Novel Vacancy-Ordered Double Perovskites Na2SnX6 (X =Br, I) for the Opto-electronic and Thermoelectric Properties Applications. Journal of Inorganic and Organometallic Polymers and Materials 35,9431-9443.

Kumari, A., Paroha, P. P., Abraham, J. A.,  Manzoor, M.,  Mishra, A. K.,  Khan, M. R.,  Kumar, Y. A., & Sharma, R. (2025). Exploring K2MAuI6 (M=Sc, Y) Double Perovskite Halides for Solar Cells: Insights from DFT-Based Investigations. Journal of Inorganic and Organometallic Polymers and Materials35,2186-2201.

Kumari, A., Mishra, A. K.,  Sharma, R., Al-Qaisi, S. A., Moayad, J. A., Alshomrany, A. S.,  Sfina, N.,  Dar, S. A., & Srivastava, V. (2024). Ab initio investigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti2FeAs Heusler alloy. RSC Advances14 6762-6775.

Kumari, A., Abraham, J. A.,  Sreelekshmi, C.,  Manzoor, M.,   Kumar, A., Mishra, A. K., Fouad, D., Kumar, Y. A.,  & Sharma, R. (2024). Ab-initio investigation of novel lead-free halide based Rb2CsXI6 (X = Ga, In) double perovskites: Mechanical, structural, thermoelectric, and optoelectronic potential for photovoltaics and green energy applications. Materials Science and Engineering: B  310,117708.

Kumari, A., Abraham, J. A., Manzoor, M., Mishra, A. K., Ghfar, A. A., Kumar, Y. A.,  & Sharma., R. (2024). Exploring the physical properties of novel double perovskites A2InAsO6 (A=Sr, Ba) for renewable energy applications: Ab-initio calculations. Solid State Communications 392, 115654.

Kumar, K., Kumari, A., Adam, J., Leeuw, N. de, & Mishra, A. K. (2023). CO₂ capture on pristine and Cu-decorated graphene-based materials. European Materials Research Society (E-MRS) 2023 Fall Meeting. Functional materials for energy and health solutions: modeling and characterization, Warsaw, Poland.

Best Research Presentation Award at the International Conference on Advanced Nanomaterials and Applications (ICANA 2024), held virtually, organized by VIT-AP University, India, and SDU, Denmark