Physical and Theoretical Chemistry

Electronic Structure and Spectroscopy Theory

This session integrates quantum theory with spectroscopic techniques to decode molecular structures. Discussions will cover excited states, orbital transitions, and photophysical pathways. Attendees will learn about time-dependent density functional theory and advanced wavefunction methods. Applications in UV–Vis, IR, Raman, and NMR spectroscopies will be presented. Theoretical models bridging experiment with computation will be emphasized. Practical examples will showcase spectroscopy-guided molecular design. The session strengthens understanding of molecular interactions through theoretical spectroscopy.