THEORETICAL & COMPUTATIONAL CHEMISTRY
Understanding how molecules react, reorganize, and respond to light.
I am Dilawar Singh Sisodiya, a computational chemist working at the intersection of reaction mechanisms, photochemistry, and excited-state molecular dynamics.
What I work on
Reaction mechanisms
Mapping the intermediates, transition states, and template effects that shape crown ether formation.
View the chemistry → 02Photochemistry
Following photoisomerization, non-radiative decay, and conical intersections in responsive molecules.
Explore excited states → 03Scientific software
Building practical Python and Bash workflows for quantum chemistry data extraction and automation.
See the tools →and contributions
across ground and excited states
workflow projects
Selected work
2024 · JOURNAL OF CHEMICAL PHYSICS
Photoisomerization in azobenzo-13-crown ether
A computational study of the trans → cis and thermal cis → trans pathways in a strained cyclic azobenzene system.
2023 · JOURNAL OF PHYSICAL CHEMISTRY A
Isomerization pathways of a butterfly crown ether
Uncovering the excited-state and thermal routes available to azobis(benzo-15-crown-5).
2025 · JOURNAL OF PHYSICAL CHEMISTRY A
Spectroscopy and photodynamics of decatetraene
Exploring the theoretical photodynamics of a representative dimethylated polyene.
Beyond the papers
I develop lightweight tools that make quantum chemistry workflows easier to automate and inspect. Visit the Research page for the methods behind my work, browse the full publication list, or connect through LinkedIn.
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