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physics.chem-ph2020
Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure
Patrick Cassam-Chenaï, Edit Mátyus
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work,…
physics.chem-ph2018★ 40 cited
Anharmonic vibrational spectroscopy of Polycyclic Aromatic Hydrocarbons (PAHs)
Giacomo Mulas, Cyril Falvo, Patrick Cassam-Chenaï +1
While powerful techniques exist to accurately account for anharmonicity in vibrational molecular spectroscopy, they are computationally very expensive and cannot be routinely emplo…