Quantum Chemistry and Chemical Compound Space Design

We are an interdisciplinary team at the Tata Institute of Fundamental Research Hyderabad, India.

Our group explores the quantum-mechanical principles that govern the structure, properties, and dynamics of molecules and materials. We are especially interested in how electronic structure and geometry determine chemical bonding, reactivity, spectroscopy, excited-state behavior, and other properties.

We use modern quantum chemistry, density functional theory, machine learning, and high-performance computing to investigate chemical compound space and design new molecules and materials with targeted properties. Our research connects fundamental chemical theory with computational discovery, giving students the opportunity to study how electrons, nuclei, and molecular structures interact across different length and time scales.

Topics of interest include potential energy surfaces, electronically excited states, femtosecond electron dynamics, anharmonic vibrational spectra, and crystal structure stability.

Students do not need prior experience with computers or programming to join the group, although such experience is welcome. More important is a strong interest in developing theoretical understanding, computational aptitude, scientific curiosity, and problem-solving skills. Students joining our group will gain experience in computational chemistry, quantum-mechanical modeling, molecular simulation, data-driven materials discovery, and scientific programming.

In addition to research training, we organize group activities designed to sharpen technical, analytical, writing, communication, and teaching skills. These activities help students learn how to present scientific ideas clearly, analyze research problems critically, write effectively, and develop confidence as future researchers, educators, and professionals.

Our goal is to train students to use computers not only as tools for calculation, but as platforms for understanding and predicting chemical phenomena from first principles, while also helping them develop the broader scientific skills needed for successful careers in chemistry, materials science, education, and related fields.

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.