Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations

M.-P. Gaigeot (1) , R. Vuilleumier (2) , M. Sprik (3) , D. Borgis (1)

1 LAE - Analyse et environnement
2 LPTMC - Laboratoire de Physique Théorique de la Matière Condensée
3 Department of Chemistry

Domaines: Chimie-Physique [physics.chem-ph]

M.-P. Gaigeot, R. Vuilleumier, M. Sprik, D. Borgis. Infrared spectroscopy of N-Methyl-Acetamide revisited by ab initio molecular dynamics simulations. Journal of Chemical Theory and Computation, 2005, 1, pp.772-789. ⟨10.1021/ct050029z⟩. ⟨hal-00157370⟩