Curriculum Vitae
ACADEMIC PROFILE
Curriculum Vitae
Computational chemist working on molecular reaction dynamics, photochemistry, and electronic structure methods.
Research interests
- Light–matter interaction and its role in driving molecular dynamics
- Excited-state processes and nonadiabatic dynamics in photoactive systems
- Comparative analysis and development of quantum chemistry methods
- Computational exploration of reaction mechanisms
- Electronic structure methods and scientific workflow automation
Education
PhD in Theoretical / Computational Chemistry · 2020–2025
BITS Pilani, K K Birla Goa Campus
Advisor: Prof. Anjan Chattopadhyay
Thesis: A Computational Investigation on the Mechanisms of Template Synthesis and Trans–Cis Isomerization Reaction of Some Selected Crown Ethers — submitted
MSc in Inorganic Chemistry · 2017–2019
The Maharaja Sayajirao University of Baroda
BSc in Chemistry · 2014–2017
The Maharaja Sayajirao University of Baroda
Research profile
My doctoral research investigates template-assisted crown ether synthesis and the photochemical and thermal isomerization pathways of photoresponsive azo crown ethers. I use DFT, TDDFT, SF-TDDFT, and MRSF-TDDFT to study ground- and excited-state potential energy surfaces, including critical features such as conical intersections.
I also develop Python and Bash tools for structure interpolation, automation, and pre-/post-processing of quantum chemical data, and use xTB and MLatom for molecular dynamics simulations of reactive intermediates and isomerization events.
Experience
Teaching Assistant · 2020–2024
BITS Pilani, K K Birla Goa Campus
- Conducted undergraduate chemistry laboratory practicals
- Mentored students in computational chemistry methods
- Supported instruction, evaluation, and laboratory operations
- Received the Best Teaching Assistant Award
Senior Chemist
Rubamin Pvt. Ltd.
Worked on the extraction of rare-earth elements from spent petroleum catalysts.
MSc dissertation
Under Prof. R. N. Jadeja
DFT-based exploration of molecular properties of small molecules using Gaussian 09.
Technical skills
Awards and achievements
- GATE qualified (2019)
- GSET qualified (2018)
- Minaxi Lalit Award, received three times
- Travel Grant Award, Theoretical Chemistry Symposium 2023, IIT Madras
- Best Teaching Assistant Award during PhD
- Volunteered in the organization of academic events, including Open Science Day
Conferences and workshops
- Flash Talk: “The Molecular Dance of Butterfly Crown Molecules” — BITS Pilani, February 2025
- Virtual Winter School on Computational Chemistry — University of Edinburgh, January 2025
- CECAM55 Conference — online, September 2024
- Theoretical Chemistry Symposium — IIT Madras, 2023
- NSRP — BITS Pilani Goa Campus, 2023
- NCMMS — VIT Bhopal, 2022
- Introduction to Gaussian: Theory and Practice — Hyderabad, 2020
Contact
For research, collaboration, or scientific software enquiries, email dilawars941@gmail.com or connect on LinkedIn.