PRINCIPAL INVESTIGATOR

Arun Mannodi Kanakkithodi is an assistant professor in Materials Engineering at Purdue university. He received his PhD in Materials Science and Engineering from the University of Connecticut in 2017 and worked as a postdoctoral researcher at the Center for Nanoscale Materials in Argonne National Laboratory from 2017 to 2020. His research involves using first principles computational modeling, machine learning, and materials informatics to drive the design of new materials for energy-relevant applications. He is a resident associate in the Nanoscience and Technology Division at Argonne, a regular attendee, presenter, and organizer at the Materials Research Society (MRS) spring and fall meetings, and a co-organizer of the data science and machine learning workshop series as part of the NSF-funded nanoHUB.org.

Email: amannodi@purdue.edu

Ph: 765-496-0337

Link to Dr. Mannodi-Kanakkithodi’s google scholar profile.

PhD STUDENT

Habibur completed his Bachelor of Science in Mechanical Engineering from the Bangladesh University of Engineering and Technology (BUET) in March 2021. His research experience includes the characterization of mechanical, thermodynamic, and chemical properties of ultrathin materials and industrial alloys from atomic scale analysis employing both classical molecular dynamics (MD) simulations and reaxFF MD simulations. His current research focuses on modeling defects in semiconductors and photocatalytic systems for the designing and discovery of next-generation solar cell and photocatalytic energy conversion technologies by integrating quantum mechanics-driven density functional theory (DFT) and machine learning (ML)

Email: rahma103@purdue.edu

Maitreyo is a PhD student in the Materials Engineering department at Purdue who joined the Mannodi research group in the fall of 2023. Maitreyo obtained a Bachelor of Technology degree from the department of Metallurgical and Materials Engineering at the Indian Institute of Technology (IIT) Kharagpur in 2023. Previously, he studied correlated oxide perovskites and lateral heterojunctions of 2D materials using DFT simulations. His current research is focused on developing a high-throughput framework for screening of mixed-halide and chalcogenide perovskites which would accelerate novel perovskite discovery and synthesis.

Email: biswasm@purdue.edu

Rushik is a PhD student in the Materials Engineering department at Purdue who joined the Mannodi research group in the fall of 2023. Rushik’s research background includes modeling and simulation of polyethylene-graphene nanocomposites using MD simulations to investigate viscoelastic properties. He also worked on vdW heterojunctions using DFT and has experience in sputter deposition of TiO2 thin-films. Currently, Rushik is working on developing frameworks to efficiently manage and analyze research data based on the FAIR (findable, accessible, interoperable, and reproducible) data principles.

Email: desai224@purdue.edu

Anika is a chemical engineering undergraduate student at Purdue doing research for credit with the Mannodi research group for the summer and fall semesters of 2023. Anika is working on investigating novel perovskites using first principles simulations.

Email: abhoopal@purdue.edu

Ishaanvi is a sophomore at the Indian Institute of Technology Bombay majoring in Materials Science with a minor in Physics. She is working with the Mannodi research group from June to Dec 2023 as part of her bachelor thesis project, on discovering novel perovskites using methods based on generative neural networks.

Email: ishaanviagrawal.iitb@gmail.com

Sabria is an MSE undergraduate student doing research for credit in the Mannodi group during the spring 2024 semester. Her project is on studying native defects and dopants in Cadmium Telluride.

Email: snesmith@purdue.edu

Benji is an MSE undergraduate student doing research for credit in the Mannodi group during the spring 2024 semester. His project is on studying native defects and dopants in wide band gap (Al/Ga)N compounds.

Email: poseyb@purdue.edu

Jiaqi Yang graduated with a PhD in Materials Engineering from the Mannodi research group in July 2023. Jiaqi’s thesis is titled “MATERIALS DESIGN USING FIRST PRINCIPLES CALCULATIONS: INVESTIGATING HALIDE PEROVSKITES AND TRANSITION METAL ELECTROCATALYSTS”.

Panos graduated with a Master’s degree in Materials Engineering from the Mannodi research group in June 2023. Panos’s thesis is titled “MULTI-FIDELITY MACHINE LEARNING FOR PEROVSKITE BAND GAP PREDICTIONS”.

Prince worked as a visiting research scholar with the group from July to Dec 2022. He currently works as a postdoctoral researcher at Technion - Israel Institute of Technology.

Rama worked as a researcher on a virtual project with the group from July to Dec 2022, as part of her bachelor thesis project at Indian Institute of Technology Indore.

An MSE undergraduate student, Carolina worked on a summer research project with the Mannodi group in 2023. Carolina worked on discovering novel perovskites using chemical rules and AI/ML.

Ben is an engineering undergraduate student at Purdue who worked on a research project with the Mannodi research group for the summer of 2023, analyzing a large dataset of halide perovskites and their optoelectronic properties.

Ridhi Sai is a computer science undergraduate student at Purdue who worked on research for credit with the Mannodi group for the summer of 2023.

Gavin is an MSE undergraduate student at Purdue who worked with the Mannodi research group for the summer of 2023 as a SURF student. He continued working with the group through fall 2023 as part of graduate directed research, on a project related to accelerating perovskite discovery using crystal graph neural networks.

Chanwoo is an MSE undergraduate student who worked with the Mannodi research group in fall 2023 on understanding wide band gap halide perovskites.