Ab initio QM/MM dynamics of H3O+ in water

: A molecular dynamics (MD) simulation based on a combined ab initio quantum mechanics/molecular mechanics (QM/MM) method has been performed to investigate the solvation structure and dynamics of H3O

• Type: Journal
• Year: 2006
• Where: JCC
• Authors: Pathumwadee Intharathep, Anan Tongraar, Kritsana Sagarik
• Keywords: JCC 2006, Neighbor Water, QM Region, Water Molecules