Extracting vibrational anharmonicities from short driven molecular dynamics trajectories

Pascal Parneix (1) , Romain Maupin (1) , Loïse Attal (1) , Florent Calvo (2) , C. Falvo (1, 2)

1 ISMO - Institut des Sciences Moléculaires d'Orsay
2 LIPhy - Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères]

Domaines: Physique [physics]; Chimie théorique et/ou physique

Pascal Parneix, Romain Maupin, Loïse Attal, Florent Calvo, C. Falvo. Extracting vibrational anharmonicities from short driven molecular dynamics trajectories. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (4), ⟨10.1007/s00214-021-02740-1⟩. ⟨hal-03206042⟩