AI/ML-Assisted Computational Materials Design
Developing predictive workflows that use machine learning and molecular descriptors to guide optoelectronic materials design.
Research Supervisor & Principal Investigator
Dr. Bahadur
Leading AI/ML-assisted materials discovery, quantum-chemical simulations, excited-state engineering, and next-generation OLED research at KL University (Deemed to be University).
I am an Assistant Professor in the Department of Chemistry, building a research programme at the interface of computational design, molecular photophysics, and optoelectronic materials. My training spans IISER Bhopal, IISc Bengaluru, the University of Electro-Communications in Tokyo, and the Indian Association for the Cultivation of Science.
At AURA Lab, we combine materials informatics, quantum chemistry, spectroscopy, and device-oriented analysis to discover high-performance organic emitters and semiconductor materials for advanced light-emitting technologies.
30+Scholarly Papers
6Current Research Themes
4Research Ecosystems: India & USA& Germany & Japan
Assistant Professor (Chemistry)
Department of Chemistry, KL University (Deemed to be University)
The Research Group
AURA Lab — Advanced Unimolecular Radiative Afterglow
Bridging computation, molecular mechanisms, and optoelectronic performance
AURA Lab studies how predictive modelling, excited-state control, and data-driven discovery can accelerate the design of efficient organic emitters and semiconductor materials. Our work connects theory-guided molecular design to radiative decay engineering, triplet management, and device-level performance in modern optoelectronics.
Quantum Chemical Calculations & Simulations
Using quantum chemistry to map excited states, charge-transfer pathways, and radiative or non-radiative processes in emissive systems.
Data-Driven Discovery of Emitters & Semiconductors
Combining curated datasets, computational screening, and design rules to identify next-generation organic semiconductor candidates.
Excited-State Engineering for Radiative Decay
Controlling molecular vibrations and excited-state relaxation pathways to enhance radiative output and emissive efficiency.
Triplet Management & Energy Transfer
Designing host–guest and donor–acceptor systems that improve triplet harvesting, energy transfer, and device stability.
Hyperphosphorescence & Next-Generation OLEDs
Exploring emissive architectures for hyperphosphorescent OLEDs with improved colour quality, efficiency, and low roll-off.
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Sep 2025
Joined the Department of Chemistry at KL University (Deemed to be University) as Assistant Professor and established the AURA Lab.
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Apr 2025
Published new work in J. Phys. Chem. Lett. on synchronizing the nπ* transition dipole in a benzoyl-linked N-fused ring for highly efficient yellow afterglow.
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2025
Expanded research direction toward AI-guided materials screening, data-driven discovery, and advanced OLED design workflows.
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Feb 2025
Returned to India as a Research Associate at the Indian Association for the Cultivation of Science (IACS), Kolkata.
Highlighted Records
Selected scholarly publications across photophysics and OLED materials
2025
Synchronizing the nπ* Transition Dipole in a Benzoyl-Linked N-Fused Ring for Highly Efficient Yellow Afterglow
J. Phys. Chem. Lett. 2025, 16, 3904–3910
View article ›2025
Improving External Quantum Efficiency and Efficiency Roll-Off in OLEDs Through Donor Linkage and Acceptor Nitrogen Position Optimization
J. Mater. Chem. C, 2025
View article ›2024
Symmetry-Breaking Triplet Excited State to Enhance Red Afterglow Enabling Ubiquitous Afterglow Readout
Adv. Sci. 2024, 11, 2308897
View article ›Join the Team
Interested in computation-led optoelectronic materials research?
I welcome motivated PhD candidates, Master's students, project interns, and postdoctoral researchers interested in molecular modelling, excited-state engineering, spectroscopy, and next-generation OLED materials.