Research Activity
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Inverted Singlet–Triplet (IST) Emitters and Next-Generation Luminescent Materials
We investigate and design innovative organic chromophores that violate Hund's rule by exhibiting a first excited singlet state lying below the triplet state. This energetic inversion enables fast, non-thermally activated reverse intersystem crossing, substantially boosting internal quantum efficiency in organic light-emitting diodes (OLEDs) and opening new avenues for circularly polarized luminescence.
Charge and Exciton Dynamics in Organic Semiconductors and Photovoltaics
We explore the fundamental mechanisms governing charge carrier mobility, exciton diffusion, and recombination losses in organic electronic materials and solar cells. Using a combination of electronic structure methods, molecular dynamics, and kinetic Monte Carlo simulations, we establish structure–property relationships that guide the rational design of high-performance non-fullerene acceptors and molecular semiconductors.
Quantum-Mechanically Derived Force Fields and Multiscale Modeling
We develop and apply automated computational protocols, such as JOYCE, to construct system-specific intramolecular and intermolecular force fields parameterized directly from quantum chemistry calculations. These customized force fields bridge the gap between microscopic electronic accuracy and large-scale classical molecular dynamics simulations of soft matter, flexible polymers, and supramolecular aggregates.
Computational Photobiology: Retinal Photoswitches and Light-Harvesting Complexes
We model the photophysics and photochemistry of photoactive biological systems, including rhodopsin photoreceptors, retinal chromophores, and photosynthetic antenna complexes. Through multiconfigurational quantum chemical methods and non-adiabatic dynamics, we elucidate the atomistic pathways of photoisomerization, fluorescence modulation, and excitation energy transfer in natural and bio-engineered environments.
Chiroptical Spectroscopy, Supramolecular Chirality, and Stereochemistry
We simulate and rationalize chiroptical properties, such as electronic circular dichroism (ECD) and circularly polarized luminescence (CPL), across chiral molecules, conjugated polymers, and supramolecular assemblies. Our vibronic and multiscale approaches connect experimental chiroptical signatures to three-dimensional molecular conformation, absolute configuration, and interchain organization.