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As a computational chemist with specialized knowledge in chemical bonding and Molecular Orbital Theory, my research focuses on identifying technologically relevant areas and gaining a deep understanding of their structure, bonding, and reactivity. My investigation aims to uncover underlying mechanisms and allow for fine-tuning of systems through appropriate perturbations in the frontier energy levels of molecules and materials. By optimizing these aspects, we can significantly enhance their efficiency in areas like catalysis and energy storage devices. My work primarily employs state-of-the-art density functional theory (DFT) techniques for static and dynamic systems to understand the chemical bonding of molecules and materials, predict properties, and elucidate reaction mechanisms.
As a computational chemist with specialized knowledge in chemical bonding and Molecular Orbital Theory, my research focuses on identifying technologically relevant areas and gaining a deep understanding of their structure, bonding, and reactivity. My investigation aims to uncover underlying mechanisms and allow for fine-tuning of systems through appropriate perturbations in the frontier energy levels of molecules and materials. By optimizing these aspects, we can significantly enhance their efficiency in areas like catalysis and energy storage devices. My work primarily employs state-of-the-art density functional theory (DFT) techniques for static and dynamic systems to understand the chemical bonding of molecules and materials, predict properties, and elucidate reaction mechanisms.
• I am also interested in the theoretical study of a diverse range of materials, including semiconductors, topological quantum materials, plasmonic materials, magnetic materials, and superconductors. My research also encompasses perovskite solar cells, energy storage devices, water-splitting nanomaterials, and thermally activated delayed fluorescence (TADF) materials for organic light-emitting diodes (OLEDs). These studies aim to explore their potential applications across various fields.
• I am also interested in the theoretical study of a diverse range of materials, including semiconductors, topological quantum materials, plasmonic materials, magnetic materials, and superconductors. My research also encompasses perovskite solar cells, energy storage devices, water-splitting nanomaterials, and thermally activated delayed fluorescence (TADF) materials for organic light-emitting diodes (OLEDs). These studies aim to explore their potential applications across various fields.
🧪Collaborators🤝
Prof. Sanjib Das, CSIR-Institute of Minerals & Materials Technology, Bhubaneswar, Odisha, India
Prof. Suddhasatwa Basu, Dept. of Chem. Eng., Indian Institute of Technology (IIT) Delhi, India
Prof. Savaş Kaya, Sivas Cumhuriyet University,Sivas/Turkey
Prof. Pradip Pachfule, S. N. Bose National Centre for Basic Sciences, Kolkata, India.
Dr. Dr. Amrendra Kumar, NIMS University, Jaipur, Rajasthan, India
Prof. C.G. Renuka, Bangalore University, Bengaluru, India
Prof. R. Karthikeyan, BITS-Pilani, Dubai, UAE
Prof. Tonkeswar Das, CSIR-North East Institute of Science & Technology, Jorhat, India
Prof. Dong Jin Yoo, Jeonbuk National University, Republic of Korea
Prof. Hafid Zouihri, Moulay Ismail University of Meknes, Faculty of Sciences, Morocco
Prof. Saikat Dutta, Amity University, Delhi NCR (Noida)
Prof. M.S. Raghu, Jain University, Bangalore, India
Prof. Hari Om, DCRUST, Murthal, Haryana, India
Prof. Suman Lata, DCRUST, Murthal, Haryana, India
Prof. Hariom Dahiya, M. D. University, Rohtak, Haryana, India
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