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We are an interdisciplinary team at the Tata Institute of Fundamental Research Hyderabad, India. Topics of interest to us are Chemical compound space design, Quantum mechanics, Machine learning and Big Data analytics, Computational materials science, High-performance computing, Density functional theory, Femtosecond electron dynamics, Anharmonic vibrational spectra, Potential energy surfaces, Electronically excited states, and Computer-based science education.

Our present research activities are largely driven by the requirements of our MolDis initiative.

Project MolDis

MolDis, our big data analytics platform for MOLecular DIScovery is now open for public access. Please click the logo below for more details. 

Research tools

Our work depends on high-performance computation.

We use several quantum chemistry and materials modeling software developed by research groups across the world.