acetonitrile 1eigensolver algorithms 1molecular quantum dynamics 1tensor networks 1vibrational spectra 1
From the 1 of 2 linked papers with an AI index.
2 papers
physics.chem-ph2026
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
Shuo Sun, Richard M. Milbradt, Stefan Knecht +2
The paper introduces Tree Tensor Networks for calculating molecular vibrational spectra, testing various tree architectures and eigensolvers on high‑dimensional oscillator models a…
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…