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Author

M. Ceotto

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Open access Sep 2026

Semiclassical Molecular Dynamics for Condensed Phase NMR Spectroscopy

We use the Meyer–Miller formalism and the Caldeira–Leggett model with its associated and discretized spectral density formalism, to explore the impact of harmonic oscillator baths on the spectral line shapes of single- and two-spin I=12 NMR spin systems. The complex coefficients associated with the spin degrees of free...

Hampus Karlsson, Marco Cazzaniga, M. Ceotto · 0 citations
Open access Sep 2026

Increasing the accuracy of semiclassical energy quantization of multidimensional systems.

We present a single-trajectory semiclassical method of spectroscopic accuracy for the calculation of molecular vibrational energies. The century old challenge of extending the Brillouin, Wentzel, and Kramers quantization rule for accurate predictions of energy levels in multidimensional systems is answered in two steps...

M. Ceotto, Riccardo Conte, Chiara Aieta et al. · 0 citations

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