most citedIsotope Effects in 2D correlation infrared Spectra of Water: HEOM Analysis of Molecular Dynamics-Based Machine Learning Models

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physics.chem-ph2026★ 1 cited

Isotope Effects in 2D correlation infrared Spectra of Water: HEOM Analysis of Molecular Dynamics-Based Machine Learning Models

Kwanghee Park, Ryotaro Hoshino, Yoshitaka Tanimura

We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmoni…