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My research combines DFT/TDDFT with multiscale molecular simulations (QM/MM and MD) to study optoelectronic materials and solvent effects especially deep eutectic solvents and solute/solvent interactions.Â
Solute/solvent interactions, structure dynamics relationships
QM/MM + MD workflows, large-scale sampling
Energy level tuning, charge transfer, excited state analysis
DFT/TDDFT design for properties prediction
DFT/TDDFT support for spectral interpretation
Photophysics analysis
Methods & Tools
Methods & Tools
Electronic structure: DFT/TDDFT, Charge transfer Study, Excited States, Energy Levels
Molecular simulations: MD, QM/MM, QM/MD workflows
Software: Gaussian 16, ORCA, GROMACS, Multiwfn, VMD, Python
Computing: Linux/HPC, bash automation, reproducible pipelines
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