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Hello, welcome to my website! I, Srimanta Pakhira, am working as an Assistant Professor in the Discipline of Physics, Centre for Advanced Electronics (CAE) and a Ramanujan Faculty Fellow in the Disciplines of Metallurgy Engineering and Materials Science, Indian Institute of Technology (IIT) Indore, Simrol Campus, Khandwa Road, Indore, MP, India.
My research interests involve in Condensed Matter Theory, Electronic Structure Theory, Semi-conductor Physics, Magnetism, Physics of Novel Solar Cells, Renewable Energy Technology, Perovskite, Computational Materials Science, Computational Physics and Condensed Matter Nanoscience. Computational methods play a central role in many materials studies and will only become more pervasive as computer power advances in the decades ahead. I am engaged in the application of the computational methods to compute the atomic, electronic structure, electronic or material properties (including magnetic properties) of various 2D layer and bulk porous materials. Recent applications include materials for electronic applications, nano-electrochemistry, physics of nanotechnology and nano-materials science, gas storage & separation, gas adsorption, renewable energy, alkali-ion battery, chemical reactions, photo-catalysis and energy. In particular, I am interested in various interdisciplinary research areas including condensed matter nano-science with their potential applications. Our research boasts a large community of researchers in condensed matter physics (CMP) and materials physics with diverse interests. The research activities of the experimentalists fall into several of the central topics of CMP: quantum information, physics of nanomaterials, magnetism, quantum materials, optical properties, photoemission, superconductivity, and new materials. The goal of condensed matter theory is to understand the rich phenomena that emerge from relatively simple constituents (electrons and nuclei) and rules (nonrelativistic quantum mechanics, statistical mechanics, and Maxwell’s equations).
My research centers on understanding and design of novel condensed phases and their properties with theoretical and computational approaches. A major theme of my work is to devise analytical and computational methods that exploit connections between these disparate materials classes to create general approximations and methods, design new materials, and understand novel phenomena. An ultimate aim is the development of new intuition – or “design rules” – connecting emergent properties and function to chemical composition and structure. As such, I draw upon and develop contemporary “first principles” density functional theory (DFT)-based approaches, theoretical methods at the nexus of condensed matter physics, nanoscience, quantum chemistry, and computational materials. My work is multidisciplinary, focuses on both hard and soft matter, and reflects a breadth consistent with the applicability of first-principles DFT-based methods. I interact closely with experimental research groups to guide and be inspired by state-of-the-art studies of real physical systems, and to validate and further develop our fundamental understanding of condensed matter.
Most recently, I have focused on understanding novel phase behavior, and transport and spectroscopic phenomena, in (i) molecular and organic assemblies; at (ii) interfaces between highly dissimilar materials, e.g. organic-inorganic; in (iii) complex oxides with strong spin-orbit coupling; and in (iv) metal-organic frameworks, extended nanoporous solids. Although distinct, these materials classes share astonishing structural and chemical diversity; highly-localized, sometimes strongly-correlated electronic states; and, in instances, appreciable non-covalent interactions. As such, they simultaneously present significant opportunities for discovery and drive the development of contemporary electronic structure theory. An important context of my work has been solar energy conversion and carbon emissions mitigation, where excited states, oxides, organics, and interfaces feature prominently.
I am also pursing my present research in areas related to defects of nano-porous materials and 2D layer structure materials (e.g. transition metal-dichalcogenides, monocalcogenides, graphene, hexagonal boron nitride, carbon nanotube, etc.) also their various applications. My current research is focused on the collaborative potential between Physical & Chemical Sciences, Materials Science & Engineering,. I am interested in studying the detailed mechanism of the carbon dioxide & carbon monoxide capture, water purification and adsorption in porous metal-organic frameworks (MOFs), covalent organic frameworks (COFs), zeolite, porous coordination polymers (PCPs) using DFT, QM/MM and grand canonical Monte Carlo (GCMC) simulations, molecular dynamics (MD) simulations, material design for clean and green energy application. Currently, I am also working on transition metal intercalation in graphene, COFs materials to investigate their material properties and to design new materials which have many application in nano material science. I am working on the electronic structure calculations of several kinds of MOFs, COFs, zeolites and organics molecules, design of new catalysis and their impact on the electrical properties, H2 and O2 evolution reactions (HER and OER), O2 and CO2 reduction reactions and new novel catalysts for HER, OER and ORR, chemical reaction mechanism, reaction pathways using first-principles DFT/DFT-D methods and the most powerful quantum Monte Carlo (QMC) simulation techniques.
I am open to any scientific collaborations from theory or experimental research groups and from industry as well.
My research interests involve in Condensed Matter Theory, Electronic Structure Theory, Semi-conductor Physics, Magnetism, Physics of Novel Solar Cells, Renewable Energy Technology, Perovskite, Computational Materials Science, Computational Physics and Condensed Matter Nanoscience. Computational methods play a central role in many materials studies and will only become more pervasive as computer power advances in the decades ahead. I am engaged in the application of the computational methods to compute the atomic, electronic structure, electronic or material properties (including magnetic properties) of various 2D layer and bulk porous materials. Recent applications include materials for electronic applications, nano-electrochemistry, physics of nanotechnology and nano-materials science, gas storage & separation, gas adsorption, renewable energy, alkali-ion battery, chemical reactions, photo-catalysis and energy. In particular, I am interested in various interdisciplinary research areas including condensed matter nano-science with their potential applications. Our research boasts a large community of researchers in condensed matter physics (CMP) and materials physics with diverse interests. The research activities of the experimentalists fall into several of the central topics of CMP: quantum information, physics of nanomaterials, magnetism, quantum materials, optical properties, photoemission, superconductivity, and new materials. The goal of condensed matter theory is to understand the rich phenomena that emerge from relatively simple constituents (electrons and nuclei) and rules (nonrelativistic quantum mechanics, statistical mechanics, and Maxwell’s equations).
My research centers on understanding and design of novel condensed phases and their properties with theoretical and computational approaches. A major theme of my work is to devise analytical and computational methods that exploit connections between these disparate materials classes to create general approximations and methods, design new materials, and understand novel phenomena. An ultimate aim is the development of new intuition – or “design rules” – connecting emergent properties and function to chemical composition and structure. As such, I draw upon and develop contemporary “first principles” density functional theory (DFT)-based approaches, theoretical methods at the nexus of condensed matter physics, nanoscience, quantum chemistry, and computational materials. My work is multidisciplinary, focuses on both hard and soft matter, and reflects a breadth consistent with the applicability of first-principles DFT-based methods. I interact closely with experimental research groups to guide and be inspired by state-of-the-art studies of real physical systems, and to validate and further develop our fundamental understanding of condensed matter.
Most recently, I have focused on understanding novel phase behavior, and transport and spectroscopic phenomena, in (i) molecular and organic assemblies; at (ii) interfaces between highly dissimilar materials, e.g. organic-inorganic; in (iii) complex oxides with strong spin-orbit coupling; and in (iv) metal-organic frameworks, extended nanoporous solids. Although distinct, these materials classes share astonishing structural and chemical diversity; highly-localized, sometimes strongly-correlated electronic states; and, in instances, appreciable non-covalent interactions. As such, they simultaneously present significant opportunities for discovery and drive the development of contemporary electronic structure theory. An important context of my work has been solar energy conversion and carbon emissions mitigation, where excited states, oxides, organics, and interfaces feature prominently.
I am also pursing my present research in areas related to defects of nano-porous materials and 2D layer structure materials (e.g. transition metal-dichalcogenides, monocalcogenides, graphene, hexagonal boron nitride, carbon nanotube, etc.) also their various applications. My current research is focused on the collaborative potential between Physical & Chemical Sciences, Materials Science & Engineering,. I am interested in studying the detailed mechanism of the carbon dioxide & carbon monoxide capture, water purification and adsorption in porous metal-organic frameworks (MOFs), covalent organic frameworks (COFs), zeolite, porous coordination polymers (PCPs) using DFT, QM/MM and grand canonical Monte Carlo (GCMC) simulations, molecular dynamics (MD) simulations, material design for clean and green energy application. Currently, I am also working on transition metal intercalation in graphene, COFs materials to investigate their material properties and to design new materials which have many application in nano material science. I am working on the electronic structure calculations of several kinds of MOFs, COFs, zeolites and organics molecules, design of new catalysis and their impact on the electrical properties, H2 and O2 evolution reactions (HER and OER), O2 and CO2 reduction reactions and new novel catalysts for HER, OER and ORR, chemical reaction mechanism, reaction pathways using first-principles DFT/DFT-D methods and the most powerful quantum Monte Carlo (QMC) simulation techniques.
I am open to any scientific collaborations from theory or experimental research groups and from industry as well.