A computational investigation on the counterion-aided thermal and photo isomerizations of potassium ion-coordinated butterfly crown ether
The Journal of Chemical Physics 164 (7), 074303
Dilawar Singh Sisodiya / Computational chemist
Following molecules.
Understanding change.
I use electronic structure theory and molecular simulation to investigate reaction mechanisms, photoisomerization, and excited-state processes.
A molecular perspective 01 / THEORY
“What I cannot create, I do not understand.”
Richard Feynman
Conceptual illustration, not a calculated orbital.
The questions behind the calculations
How does a template guide a reaction? How does light reshape a molecular pathway? My doctoral work at BITS Pilani, Goa Campus explored these questions through crown ether chemistry and photoresponsive molecular systems.
I completed my PhD in 2025. I now also work with Turing on scientific coding tasks for evaluating AI models, alongside reviewing work and leading a chemistry team. More about my experience ↗
Three connected directions.
Research overview ↗01 / GROUND STATE
Reaction mechanisms
Templates, transition states, and pathways in macrocycle formation.
Explore mechanisms ↗02 / EXCITED STATESPhotochemistry
Photoisomerization and the pathways connecting molecular configurations.
Explore photochemistry ↗03 / MOLECULAR RESPONSEPhotophysics & sensing
Proton transfer, fluorescence, and the behavior of functional molecules.
Explore photophysics ↗Recent & selected work.
All 13 journal articles ↗How Water Transfers Proton to Pyrrolo[1,2-a] quinoxalines in the Presence of TNT: A Mechanistic Study and a Possible Method for TNT Detection
The Journal of Physical Chemistry B 130 (22), 5601–5609
The photochemical trans→ cis and thermal cis→ trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system
The Journal of Chemical Physics 161 (3), 034307
From calculations to usable data
Software is part of the science.
Small, practical tools for quantum chemistry output processing and analysis.
Explore scientific software ↗Get in touch
Let’s talk chemistry.
For research conversations, collaborations, and questions about my work.
dilawars941@gmail.com ↗Interactive photochemistry
Follow an excited-state pathway.
Rotate model energy surfaces and explore fluorescence, triplet formation, and conical intersections.
Launch the explorer ↗