CoDe-Mat Lab @ CSIR-IICT

CoDe-Mat
Computational Design of
Functional Materials Lab

Research Graphic

We are an interdisciplinary research group working at the interface of computational chemistry, materials science, and informatics. Our research focuses on the design and discovery of novel functional materials at scales relevant to applications for energy, environment and healthcare. To achieve this, we design computational workflows integrating electronic structure theory, multiscale simulations, and AI/ML methods.

research

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AI-guided Workflows for Materials-Discovery and Simulations

Multi-Scale Modelling of Energy Materials

Quantum Computing Applications in Materials

selected publications

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  • 2026

    A Critical Examination of Active Learning Workflows in Materials Sciencenair2026_1

    Nair, A.S.*, Foppa, L.

    Digit. Disco. 5, 2366-2382

  • 2026

    Interpretable Bayesian Optimization for Catalyst Discoverynair2026_2

    Nair, A.S.*, Foppa, L, Scheffler, M.

    Faraday Discuss.

  • 2025

    Materials-Discovery Workflows Guided by Symbolic Regression for Identifying Acid-Stable Oxides for Electrocatalysisnair2025_1

    Nair, A.S., Foppa, L, Scheffler, M.

    npj Comput. Mater. 11, 1-7

news

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join us

We're always happy to hear from curious, self-driven people. See open positions and how to apply, and take a look at our group handbook to get a feel for how we work.