Dr. Pooja Sharma | Computational Chemistry | Research Excellence Award

Assistant Professor | Chandigarh University | India

Dr. Pooja Sharma is a dedicated researcher whose work in Computational Chemistry consistently advances the understanding of material behaviour for sustainable energy technologies. Her contributions in Computational Chemistry focus on theoretical investigations of perovskite materials, optoelectronic properties, and structural modelling for improved solar-energy systems. Through extensive publications in high-quality journals, she demonstrates strong proficiency in Computational Chemistry, integrating density functional theory, conceptual modelling, and simulation-driven interpretation of electronic structures. Her expertise in Computational Chemistry has supported multidisciplinary collaborations with research groups working on photovoltaics, molecular modelling, and material innovation. She applies Computational Chemistry to explore environmentally relevant materials, contributing to societal progress by enabling cleaner and more efficient technologies. Her sustained involvement in collaborative projects and workshops highlights her commitment to advancing Computational Chemistry as a tool for scientific development, while her academic contributions reflect a deep understanding of the broader impact of material research. As a leading voice in Computational Chemistry, she continues to enhance knowledge exchange across academia, fostering innovation in sustainable energy applications. Her research orientation, grounded in Computational Chemistry, reinforces her role as a scholar with meaningful influence. Google Scholar Profile Of Citations 104, h-index 5, i10-index 4.

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Featured Publications

Study of Tl-based perovskite materials TlZX3 (Z = Ge, Sn, Be, Sr; X = Cl, Br, I) for application in scintillators: DFT and TD-DFT approach

Chemical Physics Impact, 2023 •
Cited by 25

DFT and TD-DFT studies of perovskite materials LiAX3 (A = Ge, Sn; X = F, Cl, Br, I) in reference to their solar cell applications

Materials Today Sustainability, 2024 •
Cited by 21

Applications of conceptual density functional theory in reference to quantitative structure–activity/property relationship

Molecular Physics, 2024 •
Cited by 21

Electronic and optical properties of lead-free double perovskites A₂BCl₆ (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study

Journal of Physical Organic Chemistry, 2023 •
Cited by 20

A computational study of double perovskites A₂BI₆ (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

Journal of Physical Organic Chemistry, 2023 •
Cited by 8

Mr. Sathya Arumugam Thirumalai | Computational Methods | Young Scientist Award

Mr. Sathya Arumugam Thirumalai | Indian Institute of Technology Roorkee | India

Mr. Sathya Arumugam Thirumalai is a highly motivated researcher whose work integrates Computational Methods with experimental nanomaterial science, emphasizing sustainability, environmental protection, and advanced detection technologies. His academic journey, from IIT Roorkee to TU Dresden, reflects an enduring commitment to merging experimental nanotechnology with Computational Methods for the synthesis and characterization of perovskite, MXene, and 2D materials. Mr. Sathya’s professional experience spans renowned institutions like IISc Bengaluru, BARC Mumbai, and IIT Roorkee, where he utilized Computational Methods in density functional theory (DFT) simulations, material modeling, and radiation detector design. His research, grounded in Computational Methods, has contributed to multiple journal publications addressing gas sensing, field emission, and radiation detection. He applies Computational Methods to optimize nanomaterial performance, enhance photonic properties, and improve the efficiency of radiation detectors. Recognized with several awards and fellowships, including the National Talent Search Fellowship and the Saxon Student Mobility Grant, he has demonstrated excellence in both theoretical and practical domains. His technical mastery extends to Python, MATLAB, COMSOL, and VASP, emphasizing his strength in applying Computational Methods across interdisciplinary fields. Mr. Sathya’s skill in Computational Methods enables him to bridge theoretical simulations with experimental validation, ensuring scientific precision and innovation. His collaborative engagements with global research groups highlight his leadership and cross-disciplinary adaptability. In conclusion, Mr. Sathya exemplifies how Computational Methods can revolutionize material science, fostering technological advancements that align with sustainability and human welfare.

Featured Publications

1. Sathya, A. T., Jethawa, U., Sarkar, S. G., & Chakraborty, B. (2025). Pd-decorated MoSi₂N₄ monolayer: Enhanced nitrobenzene sensing through DFT perspective. Journal of Molecular Liquids, 427, 127310.

2. Sathya, A. T., Kandasamy, M., & Chakraborty, B. (2024). Strain induced nitrobenzene sensing performance of MoSi₂N₄ monolayer: Investigation from density functional theory. Surfaces and Interfaces, 55, 105386.

3. Sanyal, G., Vaidyanathan, A., Sathya, A. T., & Chakraborty, B. (2025). Efficient catechol sensing in newly synthesized 2D material Ti₂B MBene: Insights from density functional theory simulations. Langmuir, 41(33), 22525–22534.

4. Sathya, A. T., Sarkar, S. G., Bakhtsingh, R. I., & Mondal, J. (2024). Suppression of shielding effect of large area field emitter cathode in radio frequency gun environment. Physica Scripta, 99(12), 125301.