Computational & Theoretical Chemistry -
Hi, I'm Akash Shil - a chemist specializing in computational and theoretical chemistry. My work blends DFT/TDDFT and machine learning to design molecules and predictive models for covalent drug reactivity.
My MSc work at IIT Tirupati studied halogenation and π-conjugation effects on BODIPY dyes via DFT and TDDFT, yielding design insights for metal-free photocatalysts. My next step involves developing Δ-machine learning models for predicting covalent drug reactivity, leveraging quantum chemistry databases.
This computational study investigates the effects of halogenation and π-extended conjugation on the ground-state and excited-state redox potentials of meso-substituted BODIPY using density functional theory (DFT) and time-dependent DFT (TDDFT). Systematically, we examine the electronic structure, optical properties, and redox behaviour of ethynyl and non-ethynyl substituted BODIPYs with halogens (F, Cl, Br, I). Our results reveal that heavy halogenation stabilizes both singlet and triplet excited states and reduces their energy gaps, while π-extension via ethynyl group enhances charge transfer and improves the dyes' ability to accept electrons. These changes suggest large systematic shifts in the redox potentials and will provide an opportunity to systematically tune BODIPYs for unique performance in photoredox catalysis. Overall, this research provides insights to design new efficient metal-free photocatalysts with enhanced electronic properties, advancing sustainable energy and catalysis.
Upcoming research at the University of Calgary integrating quantum-chemical databases with advanced machine learning architectures to predict covalent binding sites and molecular reactivity - paving the way for data-driven drug discovery.
“My research journey in computational and theoretical chemistry continues - upcoming publications will be shared here soon.”
Stay tuned for exciting updates!
A curated timeline of research experiences, academic milestones, and key moments.
5th January, 2026
Officially joined the Prasad Research Group (PRG) at the University of Calgary to begin my graduate research journey. (From left to right: Mr. Sumit, Mr. Saiyam, Dr. Viki, Mr. Ashwin, and me - Akash.)
16th June, 2025
Received an offer of admission to the University of Calgary for the M.Sc. Chemistry (Thesis-based) program, Winter 2026 - thrilled to join the Prasad Research Group (PRG) under Dr. Viki Kumar Prasad.
9th July, 2025
Official Master of Science (MSc) degree in Chemistry awarded in July 2025 by the Indian Institute of Technology Tirupati. Certificate verifies successful completion of the postgraduate program, as attested by institute authorities.
14th May, 2025
Grateful to my supervisor, Dr. Arun K. Manna, and my research group for their constant guidance and encouragement during my defense and throughout this academic journey.
12th May, 2025
Grateful to be part of the Materials Modelling and Simulation Group at IIT Tirupati, led by Dr. Arun K. Manna. A snapshot of our team - colleagues who became family in the lab. This photo captures a special moment with our team (from left to right): Lekshmi di, Annette di, Arun sir, me (Akash), and Devanand bhaiya.
10th May, 2025
Farewell moments with my supervisor and labmates - deeply grateful for their mentorship, camaraderie, and the invaluable memories we created together during this remarkable journey.
15th April, 2025
Presented my research on the computational modelling of BODIPY dyes - sharing insights and receiving valuable feedback from faculty and peers during the departmental poster presentation.
29th September, 2023
Grateful to have received the Gold Medal for highest academic excellence from The ICFAI University, Tripura. This achievement is not mine alone - I’m deeply thankful to my professors, batchmates, and family for their unwavering support.
Open to collaboration in molecular modeling, electronic structure theory, and ML for covalent drug discovery.
Have a thought, collaboration idea, or just want to say hello? I’d love to hear from you.
Like electrons in motion, ideas keep evolving - revisit soon for new content.
