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SUMMARY:Nuclear Quantum Effects in Water Reorientation &amp\; Hydrogen-Bon
 d Dynamics - Professor James T. (Casey) Hynes
DTSTART:20171129T141500Z
DTEND:20171129T151500Z
UID:TALK80501@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The large amplitude and sudden jump dynamics of a hydrogen (H)
 -bond’s initial rupture and its subsequent formation of an H-bond with a
  different partner has been argued to well describe the reorientation dyna
 mics in pure water and in aqueous solutions of a wide variety of solutes r
 anging from simple ions to complex biomolecules. This description is howev
 er a classical one for the nuclear motion\, and a concern is the possible 
 effect of the quantum character of the light hydrogens’ motions. Here we
  will recount the main results of our recent efforts to quantify and under
 stand the impact of such nuclear quantum effects on this issue. To this en
 d\, we have employed a ring polymer molecular dynamics (RPMD) description 
 for both H2O and D2O liquids\, with particular emphasis on the chemical re
 action perspective for the reorientation process. If time permits\, we wil
 l also describe our initial efforts to combine RPMD and Grote-Hynes theory
  for reaction rate constants. This research is a collaboration with Damien
  Laage (ENS)\, David Manolopoulos (Oxford)\, and several of their students
 \, as to be detailed in the presentation.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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