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I develop and use theoretical and computational techniques to characterize and study bio-molecular systems to aid computer-aided drug design with a focus on docking-based and pharmacophore-based virtual screening, homology modeling of proteins, hit identification and hit to lead and multi-parameter optimization. Experience with statistical mechanics, conventional and enhanced-sampling molecular dynamics (MD) simulations, constant pH simulation, coarse-grained simulation, and quantum mechanical (QM) calculations. Skilled in free energy calculations specially using the free energy perturbation (FEP) method to study receptor-ligand binding and the importance of water to binding. Strong background in python and machine learning. Enjoy interacting with scientists from different disciplines and the challenges of designing models to complement experimental needs. Able to work in high-stress situations and can handle multiple projects at the same time. A highly motivated researcher who is keen to pick up new skills rapidly. Hardworking Postdoctoral Research Fellow with demonstrated record of research success in. Self-directed and motivated professional with highly-ethical, meticulous and thorough approach.

RESEARCH INTERESTS
· Design, synthesis, and photophysics of novel thermally activated delayed fluorescence (TADF), multi-resonance TADF (MR-TADF), and hyperfluorescence emitters.
· Utilizing ultrafast spectroscopic techniques to investigate the excited state photophysics of TADF, MR-TADF, and hyperfluorescence emitters and fabricate efficient OLED devices for real-life application.

Thesis Title:
First Principles Studies on Electronic, Magnetic, and Spin Transport Properties of Bulk and Heterostructures of Heusler Alloys.

Thesis Supervisor:
Prof. Aparna Chakrabarti.

Synopsis of Thesis Work:
In the initial stages of my research, I investigated the electronic and magnetic properties of newly anticipated Full Heusler Alloy (FHA) systems of the A2BC type. Specifically, I examined Al-substituted Ga2MnNi and chalcogenide-based FHA Fe2CrTe. In the Fe2CrTe system, our focus was on the potential coexistence of half-metallicity and a tetragonal (martensitic) transition.

A combined study using Density Functional Theory (DFT) and experimental data addressed controversies over the low temperature martensite phase structure of Ni2MnGa. The existence of a charge density wave (CDW) state in the martensite phase was established, settling disagreements in the literature and confirming the CDW phase's pseudogap characteristics.

In subsequent research, magnetic interactions of various 3d transition metal (TM) adatoms on magnetic Heusler alloy surfaces (Ni2MnGa and Mn2NiGa) were investigated. Early 3d TM atoms exhibited anti-ferromagnetic coupling, while late TM atoms displayed ferromagnetic coupling. Cr and Mn demonstrated magnetic coupling dependent on surface termination and adlayer thickness.

Continuing the thesis work, the focus shifted to investigating the ballistic spin-transport characteristics of magnetic tunneling junctions (MTJs) based on Heusler alloys. Initially, electronic and spin-transport attributes of magnetic heterojunctions were examined using half-metallic and nearly half-metallic Heusler alloys as electrodes and semiconductors like MgO, NaCl, and AlN as spacers. Alternative material combinations using all-Heusler-based MTJs were explored, revealing superior interface quality, significantly higher tunnel magnetoresistance (TMR), enhanced magnetic anisotropy, and remarkably low resistance-area (RA) product compared to MgO-based MTJs.

A comprehensive analysis of magneto-crystalline anisotropy (MCA) within these magnetic heterojunctions was conducted, emphasizing its critical role in achieving high thermal stability within these structures. This research contributes valuable insights to the advancement of nanoscale spintronic devices.


Suirong Xie

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Research Assistant

Summer Research Scholar

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Bachelor of Science - Materials Science, Physics

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Summer Research Scholar

Research Assistant

Bachelor of Science - Materials Science, Physics

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