Physical and Theoretical Chemistry

Spectroscopy and Molecular Characterization

Additional sessions will consider two-dimensional electronic and infrared spectroscopy, cavity-enhanced absorption, terahertz time-domain measurements, and vibrational sum-frequency generation at buried interfaces. Presentations may address assignment strategies for congested spectra, anharmonic and overtone features, solvent shifts, and the interpretation of line shapes in terms of dynamic disorder. Discussion will extend to hyperfine and quadrupolar interactions in nuclear magnetic resonance, electron paramagnetic resonance of paramagnetic centres, and X-ray absorption and emission methods for probing local coordination. Chemometric and machine-learning approaches to spectral deconvolution, quantitative analysis, and automated peak assignment will also be considered. The combination of theoretical simulation with spectroscopy will be emphasized, particularly for identifying short-lived radicals, charge-transfer states, and reaction intermediates. Applications may include structural verification of new compounds, quality control in manufacturing, forensic and pharmaceutical analysis, and the in situ monitoring of catalytic or electrochemical processes.