Research
Research
My research lies in theoretical and computational chemistry, with a focus on understanding how molecular structure, electronic configuration, and excited-state behavior govern chemical reactivity. Broadly, I work at the intersection of reaction mechanism analysis, photochemistry, and electronic structure theory.
Mechanistic Investigations of Crown Ether Formation
A major part of my doctoral work has focused on the mechanistic chemistry of crown ether synthesis. I study the atomistic pathways involved in template-assisted reactions and analyze how reaction conditions, intermediates, and energetic barriers shape product formation.
This includes:
- mechanistic studies of Dibenzo-18-Crown-6 formation
- computational analysis of Benzo-21-Crown-7 synthesis
- investigation of reactive intermediates, transition states, and template effects
- energy profile construction using density functional theory and related approaches
Photochemistry and Excited-State Dynamics
I am particularly interested in how molecules respond to light and undergo structural transformation in excited states. My work examines photoresponsive systems in which isomerization pathways are controlled by topology on the excited-state potential energy surface.
Key themes include:
- trans → cis and cis → trans isomerization in azo-crown ethers
- excited-state relaxation pathways and non-radiative decay
- identification and interpretation of conical intersections
- use of excited-state electronic structure methods such as TDDFT, spin-flip TDDFT, and related approaches
Photophysical and Collaborative Studies
I have also contributed to collaborative projects involving photophysical behavior in functional molecular systems. These studies include:
- fluorescence and emission behavior
- proton transfer processes such as ESPT and ESIPT
- charge-transfer character in excited states
- spin-orbit coupling and intersystem crossing in photochemical systems
Computational Development
Alongside research, I build practical computational tools that support data extraction, analysis, and workflow automation in quantum chemistry.
My scripting work includes:
- Python and Bash tools for pre-processing and post-processing
- automation for Gaussian and ORCA workflows
- extraction of excited-state and spin-orbit coupling data
- structure manipulation and coordinate-format conversion
Methods and Tools
Electronic Structure
- Density Functional Theory (DFT)
- Time-Dependent DFT (TDDFT)
- Spin-Flip methods for excited states
- Potential energy surface analysis
- Transition-state and reaction-path calculations
Software and Workflow
- Gaussian 09/16
- GAMESS-US
- ORCA
- Python
- Bash
- Data extraction and scientific automation
- Newton-X NAMD sotware
- MLAtom