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—— Spectroscopy in Computational Chemistry
Spectroscopy studies allow investigations of all molecular systems in deep detail, but the interpretation of the experimental data is often complicated even for simple molecules in the gas phase. Computational spectroscopy represents a fundamental tool for the analysis, interpretation and understanding of experimental spectra. We work on development, validation and applications of feasible and comprehensive computational protocols for simulation and analysis of spectroscopic phenomena from small molecules and complexes of astro- and atmospheric chemistry interests, toward large non-periodic complex systems featuring dispersion interactions, hydrogen bonding, variable local stereochemistry-conformation, and chirality. In particular, we are actively developing integrated computational model for protein structure and function as a part of the Quantum Refinement project.