Quantum dynamics and excited-state processes in photoactive molecular systems
Investigating how molecules respond to light and undergo electronic excitations.
Understanding fundamental photophysical and photochemical processes relevant to energy conversion and storage.
Photoinduced charge-transfer dynamics in donor–acceptor assemblies
Focus on small model systems such as porphyrin–NTCDA complexes.
Studying electron transfer pathways, rates, and mechanisms.
Applications include light-harvesting systems, molecular electronics, and photovoltaics.
High-dimensional potential energy surfaces (PESs)
Constructing accurate multi-dimensional PESs mapping molecular energy as a function of nuclear coordinates.
Essential for predicting reaction pathways, excited-state lifetimes, and nonadiabatic transitions.
Enables simulation of complex molecular motions and couplings in photochemical processes.
Advanced theoretical and computational methods
Multiconfigurational Time-Dependent Hartree (MCTDH) for solving high-dimensional quantum dynamics problems.
Surface hopping and nonadiabatic molecular dynamics to simulate transitions between electronic states.
Analysis of coupled electronic and nuclear dynamics in complex systems.
Integration of machine learning and data-driven approaches
Development of surrogate PESs and predictive models to accelerate simulations.
Enables exploration of larger systems and longer timescales with high computational efficiency.
Combines physics-based quantum chemistry with data-driven techniques for rapid screening of molecular candidates.
Design principles for energy-relevant molecular materials
Using computational insights to guide the design of efficient molecular photovoltaics, light-harvesting complexes, and energy storage materials.
Bridging fundamental molecular understanding with practical applications in sustainable energy technologies.
Overall research vision
Merging quantum dynamics, nonadiabatic simulations, high-dimensional PES construction, and machine learning to understand and predict complex excited-state processes.
Developing tools and knowledge for next-generation photochemical and energy materials.