Dilawar Singh Sisodiya
I am a computational chemist working on reaction mechanisms, photochemistry, and excited-state molecular processes. My research combines electronic structure theory, quantum chemical simulations, and scientific workflow development to understand how molecules react, reorganize, and respond to light.
Research Focus
My work centers on:
- Mechanistic chemistry in template-assisted crown ether synthesis
- Excited-state pathways in azo-crown ether photoisomerization
- Electronic structure methods for mapping potential energy surfaces and locating critical features such as conical intersections
- Scientific workflow development using Python and Bash for quantum chemistry automation and data extraction
Current Themes
Reaction Mechanisms
I investigate the atomistic pathways involved in crown ether formation, with emphasis on template effects, reaction intermediates, and transition-state-driven reactivity.
Photochemistry & Excited States
I study trans-cis and thermal isomerization pathways in photoresponsive molecular systems, especially azo-crown ethers, using excited-state electronic structure methods.
Computational Tools
I develop lightweight scripts and workflows for parsing outputs, automating calculations, and supporting reproducible computational chemistry studies.
Selected Software
- td_extract — parses Gaussian TD log files and extracts excited-state information
- soc_data — extracts spin-orbit coupling data from formatted outputs
Explore
Visit the Research page for scientific themes, the Publications page for papers, and the CV page for academic background, teaching, and achievements.