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physics.chem-ph2025
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
Shuo Sun, Richard M. Milbradt, Stefan Knecht +2
We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We…
physics.chem-ph2025
Quantitative agreement between experiment and theory for Vibrational Circular Dichroism enhanced by electronically excited states
Mariia Sapova, Chandan Kumar, Sahar Ashtari-Jafari +2
Intensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magneti…