Research Activity
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Inverted Singlet–Triplet Emitters and TADF Mechanisms
This research investigates novel light-emitting mechanisms for organic optoelectronics, focusing on molecules that violate Hund's rule by displaying inverted singlet–triplet energy gaps (INVEST/IST) and thermally activated delayed fluorescence (TADF). Using advanced multireference and double-hybrid methods, the work explores how electron correlation, conformational flexibility, and state-specific solvent polarization govern reverse intersystem crossing and luminescence efficiency.
Charge and Exciton Transport in Organic Semiconductors and Photovoltaics
This theme focuses on understanding the elementary processes of charge mobility, exciton diffusion, and charge separation in organic solar cells and molecular semiconductors. By integrating quantum-mechanically derived force fields, nonadiabatic molecular dynamics, and kinetic Monte Carlo simulations, the research unravels how thermal disorder, molecular packing, and non-fullerene acceptor architectures dictate device performance.
High-Throughput Virtual Screening and Machine Learning for Materials Discovery
This research develops computational screening funnels and machine learning models to discover and repurpose organic compounds for advanced applications. By searching vast databases of synthesizable molecules, this work enables the rapid identification of rare materials for singlet fission, delayed fluorescence, non-fullerene acceptors, and anti-Kasha emission beyond conventional chemical intuition.
Chiroptical Spectroscopy and Supramolecular Chirality
This line of work focuses on modeling and predicting chiroptical properties, including electronic circular dichroism (ECD) and circularly polarized luminescence (CPL), in complex molecular systems, polymers, and aggregates. The research connects molecular conformation, vibronic coupling, and intermolecular exciton interactions to experimentally observed chiroptical spectra, shedding light on the genesis of supramolecular chirality.
Computational Photobiology and Retinal Protein Modeling
This research investigates the photophysics, isomerization pathways, and energy transfer dynamics of biological chromophores and light-harvesting systems. Using automated hybrid quantum mechanical/molecular mechanical (QM/MM) protocols and excited-state dynamics, this work rationalizes the mechanisms of natural rhodopsins, engineered optogenetic fluorescent reporters, and photosynthetic antenna complexes.