Author: Dr. Yarasi Soujanya

Dr. Yarasi Soujanya

Short Bio

Dr. Yarasi Soujanya is a Senior Principal Scientist at CSIR–Indian Institute of Chemical Technology (IICT), Hyderabad, with over 25 years of research experience in computational chemistry and materials modeling. Her interdisciplinary work spans theoretical chemistry, catalysis, and materials design, with a special focus on sustainability, clean energy, and carbon capture, utilization, and storage (CCUS). She obtained her Ph.D. in Chemistry from the University of Hyderabad and held postdoctoral positions in France, Canada, and Japan — experiences that shaped her global perspective on computational approaches to chemical challenges. Dr. Soujanya has published over 60 research articles in reputed international journals, accumulating more than 1600 citations, reflecting the impact of her work in computational predictions of reaction mechanisms, CO₂ adsorption, catalyst design, and solar energy materials. She plays a leading role in national-level CCUS research initiatives and has successfully integrated quantum chemical simulations with machine learning methods for accelerated materials discovery. In 2024, she co-organized CEES-2024, reinforcing CSIR-IICT's leadership in climate and energy research. Her current work continues to bridge computational insight with experimental practice, shaping innovative solutions for pressing environmental challenges.

Extended Bio

Dr. Yarasi Soujanya is a computational chemist who believes that the most powerful experiments are sometimes the ones conducted not in a laboratory, but inside a computer. For over 25 years, she has built a career at the intersection of theoretical chemistry and real-world application — using quantum mechanical calculations to predict how molecules behave, how catalysts function, and how materials can be designed for a more sustainable future.Her scientific formation began at the University of Hyderabad, where she earned her Ph.D. in Chemistry, developing the deep theoretical foundation that would underpin her entire career. But it was her postdoctoral years — spanning research institutions in France, Canada, and Japan — that broadened her perspective and equipped her with a truly international toolkit for computational chemistry. Each position added a new dimension: different approaches to molecular modeling, different classes of problems, different ways of thinking about the relationship between computation and experiment.At CSIR-IICT, she has built a research program that addresses one of the most urgent challenges of our time: the management of carbon dioxide. Her work on CCUS — carbon capture, utilization, and storage — spans the entire chain from fundamental adsorption mechanisms to catalyst design for CO₂ conversion. She uses quantum chemical simulations to understand, at the molecular level, how CO₂ interacts with solid surfaces, how it can be activated for chemical transformation, and how catalysts can be designed to make the process efficient and economically viable.But her approach is not purely theoretical. Recognizing the power of data-driven methods, she has integrated machine learning techniques into her materials discovery workflow, accelerating the identification of promising candidates for CO₂ capture and solar energy conversion. This combination of first-principles quantum chemistry and modern ML represents the cutting edge of computational materials science.Her publication record — over 60 papers and more than 1600 citations — reflects both the volume and the impact of her work. She has published in leading journals across chemistry, materials science, and chemical engineering, with her papers on reaction mechanisms, CO₂ adsorption, and catalyst design forming a body of work that is widely used and cited by researchers around the world.Beyond her individual research, Dr. Soujanya has played a leadership role in national-level CCUS initiatives, contributing to major projects funded by DST, CSIR, and BRNS. She has mentored numerous Ph.D. students, helping to build India's next generation of computational chemists. In 2024, she co-organized CEES-2024 (Conference on Energy and Environmental Sustainability), a major event that reinforced CSIR-IICT's position as a leader in climate and energy research.She writes for the computational chemist who wants their simulations to matter beyond the journal page, the experimentalist looking for theoretical guidance on catalyst design, the policymaker who needs scientific grounding for CCUS decisions, and the student who dreams of using quantum chemistry to solve climate problems.

Primary Beats

• Computational Chemistry & Quantum Chemical Simulations: Density Functional Theory (DFT) and ab initio methods for predicting molecular properties and reaction mechanisms; transition state analysis and energy landscapes; electronic structure calculations for catalysis and materials design.
• Carbon Capture, Utilization & Storage (CCUS): Computational screening of materials for CO₂ adsorption and separation; mechanisms of CO₂ activation and conversion to value-added products; catalyst design for CO₂ hydrogenation, reforming, and electrochemical reduction; integration of CCUS with clean energy systems.
• Machine Learning for Materials Discovery: Integrating quantum chemical simulations with ML algorithms for accelerated materials screening; high-throughput computational workflows for catalyst and adsorbent discovery; data-driven prediction of material properties relevant to energy and environmental applications.
• Catalysis Design & Solar Energy Materials: Computational design of heterogeneous and homogeneous catalysts for sustainable chemical processes; photo-catalysis and photo-electrochemical materials for solar energy conversion; structure-activity relationships in catalytic systems for clean energy and environmental remediation.