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Computational Chemistry

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Computational Chemistry

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Research Frontiers in Time-Dependent DFT for Excited States

Enhancement of TDDFT methodology for accurate excitation energies, oscillator strengths, and charge-transfer transitions.

Charge-Transfer Exciton Dynamics in Organic Semiconductors
Non-Adiabatic Coupling in Multi-State Photochemical Pathways
Real-Time Electron Correlation in Extended π-Systems
Conical Intersection Topology and Photoisomerization Mechanisms
Excitonic Coherence in Light-Harvesting Protein Complexes
Solvent-Induced Spectral Shifts Beyond Linear Response
Many-Body Perturbation in Excited-State Band Structure
Spin-Orbit Coupling Effects in Heavy-Atom Photochemistry
Vibrational Fine Structure in Electronic Spectroscopy Predictions
Machine Learning Acceleration of TD-DFT for Large Molecules

All Computational Chemistry PhD categories