BMMP Seminar Series 7th March 2026

[Ragothaman Yennamalli]

Dear all,

Biomolecular and Materials Modelling Platform (Online) of India (bm-mp.in) is delighted to invite you to an exciting seminar in 2026.

Please find the flyer and the abstract attached in the pdf. The seminar will be delivered by an expert in batteries: Dr. Mudit Dixit from CSIR-CLRI, Chennai

Details of the Seminar:
Title: From Electrons to Electrodes: A Computational Journey Toward Stable High-Capacity Batteries

Date: 07th March 2026, Saturday 
Time: 3:00-4:00 PM (India Standard Time)
Format: GMeet: https://meet.google.com/non-ssso-vwb

We look forward to your participation in what promises to be an enlightening and engaging session. Please share them among your students and encourage them to participate.

Title and Abstract:

From Electrons to Electrodes: A Computational Journey Toward Stable High-Capacity Batteries

In this talk, I will present our recent efforts to stabilize and understand layered metal oxide cathodes for Li-and Na-ion batteries, with a particular focus on anionic redox and the inherent trade-offs between structural stability and capacity. Guided by first-principles calculations, we validate our predictions through targeted experiments in collaboration with experimental groups, offering key insights into phase stability under cycling conditions. I will also highlight the use of Machine Learning Interatomic Potentials (MLIPs) as a powerful tool for accelerating materials discovery. We critically evaluate their application in single-atom catalysis and Li-S batteries, particularly for modeling polysulfide binding, and discuss our newly developed approach to accurately identify adsorbate sites and their configurations. Shifting the focus to sodium-ion batteries, I will present the design of a series of layered transition-metal oxide cathodes, where anionic redox mechanisms hold promise for achieving high capacities. Through electronic structure engineering, our goal is to develop materials that not only exhibit reversible anionic redox activity but are also stable in air and moisture, including novel multi-component compositions. Our findings contribute to a deeper fundamental understanding and provide valuable guidance for experimental efforts to enhance existing materials and design next-generation cathode materials.

Thanks and Regards,
BMMP-India Governance Team

Governance Team and Affiliations:
1. Durba Sengupta, Scientist, National Chemical Laboratory (CSIR), India.
2. Neha Sureshchandra Gandhi, Adjunct professor, Queensland University of Technology

3. Ragothaman Yennamalli, Senior Assistant Professor, School of Chemical & Biotechnology, SASTRA University.
4. Aditya Kumar Padhi, Assistant Professor, School of Biochemical Engineering, IIT (BHU), Varanasi.
4. Rajnish, Assistant Professor, Department of Pharmaceutical Engineering and Technology, IIT (BHU), Varanasi.
6. Prakash Muthuramalingam, Research Professor & Head, Department of Chemistry, SRMIST, Kattankulathur, Chennai.

****************************************
Ragothaman M Yennamalli, Ph.D.

Senior Assistant Professor,

Department of Bioinformatics,

School of Chemical and Biotechnology,

SASTRA University,

Thanjavur, India

https://yennamalli-lab.in/

Indian Ambassador, Biophysical Society USA

Chair, Publications Committee, ISCB USA

Executive Committee Member, APBioNet

Associate Editor, Computational and Structural Biotechnology Journal

Associate Editor, Bioinformatics and Biology Insights

Special Issue Editor, Biophysical Journal

Editorial Board, BMC Bioinformatics

Editorial Board, Scientific Reports

Early Career Researcher Review Board, Protein Science

"When you can do the common things of life in an uncommon way, you will command the attention of the world." -George Washington Carver
***************************************