Computational chemist working at the intersection of electronic-structure theory, excited-state chemistry, molecular dynamics, machine learning, and data-driven molecular discovery, with research directed towards understanding and predicting the photophysical and photochemical processes that govern molecular materials. Particular interests lie in optoelectronics, photoactivatable CO-releasing molecules (PhotoCORMs), photocatalysis, open-shell systems, transition-metal complexes, and carbon capture and storage.
My research combines quantum chemistry, excited-state dynamics, machine learning, and automated computational workflows to understand and design photoactive molecular materials for optoelectronics, healthcare, catalysis, sensing, and sustainable energy applications.
Computational investigation and design of phosphorescent, TADF, and radical-based molecular emitters, with emphasis on emission, excited-state dynamics, degradation, and operational stability.
See more →Understanding photoactive molecules that release therapeutic species or generate reactive oxygen species, with applications in photodynamic treatment and antimicrobial resistance.
See more →Combining electronic-structure theory, machine learning, and high-throughput screening to discover molecular photocatalysts for carbon-dioxide activation and conversion.
See more →Investigating how excited-state proton transfer, aromaticity, electronic redistribution, and molecular environment control fluorescence and sensing behaviour.
See more →Selected work spanning excited-state chemistry, molecular photophysics, organometallic systems, OLED materials, and computational methodology.
Complete publication record available on Google Scholar .
Python · Fortran · R · Bash · Linux/Unix
DFT · TDDFT · Coupled Cluster · CASSCF · CASPT2 · NEVPT2
Gaussian · ORCA · Q-Chem · GAMESS · Dalton · Turbomole
SHARC · Newton-X · Quantum ESPRESSO
PyTorch · scikit-learn · NumPy · Pandas · MLatom
HPC workflows · automation · high-throughput calculations · scientific data analysis
For publications, research updates, professional information, and computational projects, you can find me through the academic and professional profiles below.
Interested in my research, potential collaborations, or computational chemistry? Feel free to send me a message.
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