Ehesan's Lab

Exploring the Nano-verse Computationally.


Our research is about the understanding of the electronic structure and magnetic properties of molecules, materials, solids, bio-materials, and interfaces employing high-performance quantum mechanical computations. Designing Organic Molecular Magnets (OMMs) and Single-Molecule Magnets (SMMs) and enhancing their magnetic behavior for numerous uses is one of our prime endeavors. At the inorganic-organic spin-interfaces, we also explore the properties of the newly emerging “Molecular Spintronics” for potential technological device applications. Single-molecule magnets (SMMs) must be organized on substrates at the nanoscale without losing their SMMs’ characteristics and their spin-phonon dynamics are inspected for spintronic device applications. Spin-transport across the molecular Nano-junctions and various on-surface heterogeneous chemical reactions that involve electron and spin-transfer relevant for energy and spintronics applications are also the focus of our laboratory. Our research enhances knowledge of the basic physics governing electron transport while establishing the foundation for nanotechnology advancements.  Further, we are also involved in exploring the electronic spin/charge transfer process associated with biochemical reactions and protein dynamics to unravel the molecular mechanism of various diseases such as Malaria and understating its drug resistances. Our lab employs the Car-Parinello and Born-Oppenheimer molecular dynamics, classical MD, broken-symmetry DFT, spin constrained DFT, theoretical spectroscopy, electron and spin-transfer dynamics in metallo-proteins, solar cells, and catalytic chemical reactions in addition to Density Functional Theory to investigate the aforementioned properties.

Our Group

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Recent Publications View All

  • Nain, S., Mukhopadhy Unravelling the Highest Magnetic Anisotropy Among all the nd-Shells in [WCp2]0 Metallocene Inorg. Chem. , 2024 , 63 , 7401–7411.

  • Mukhopadhyaya, A., a Can Iron–Porphyrins Behave as Single-Molecule Magnets? J. Phys. Chem. A , 2024 , 128 , 2339–2348.

  • Ali, S. and Ali, M. Broken edge spin symmetry induces a spin-polarized current in graphene nanoribbon J. Phys. D: Appl. Phys. , 2024 , 57 , 215001.

  • Saini, N.; Sharma,N. Coalescing solar-to-chemical and carbon circular economy: mediated by metal-free porphyrin and triazine-based porous organic polymer under natural sunlight J. Mater. Chem. A , 2023 , 11 , 19183-19190.

  • Banerjee, R., Mukhe Insights into the role of the conserved GTPase domain residues T62 and S277 in yeast Dnm1 Int. J. Biol. Macromol. , 2023 , 253 , .

  • Kumar, P. P. P.; B Selective naked-eye detection of dopamine using an imino-boron molecular capsule New J. Chem. , 2023 , 47 , 19183-19190.

  • Khurana, R., Bajaj, High-Spin Blatter’s Triradicals J. Phys. Chem. A , 2023 , 127 , 7802–7810.

  • Mukhopadhyaya, A., S Probing the spin states of tetra-coordinated iron(II) porphyrins by their vibrational and pre K-edge x-ray absorption spectra Int. J. Quantum Chem. , 2023 , , .

  • Nain, S., Kumar, M. The impact of spin-vibrational coupling on magnetic relaxation of a Co(ii) single-molecule magnet Phys. Chem. Chem. Phys. , 2023 , 25 , 14848-14861.

  • Neethu, K. M., Nag, A study of [2 + 2] cycloaddition–retroelectrocyclization in water: observation of substrate-driven transient-nanoreactor-induced new reactivity Org. Biomol. Chem. , 2023 , 21 , 2922-2929.

We are working at the Institute of Nano Science and Technology Mohali, one of the leading research institutes in India in the field of Nano Science. INST is located in Chandigarh, one of the major cities of India.

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