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SUPPORTING ONLINE MATERIAL: Special Pair Dance and Partner Selection
 

Summary: S1
SUPPORTING ONLINE MATERIAL:
Special Pair Dance and Partner Selection:
Elementary Steps in Proton Transport in Liquid Water
Omer Markovitch, Hanning Chen, Sergei Izvekov, Francesco Paesani, Gregory A. Voth
and Noam Agmon*
Figure S1. The identity of the hydronium oxygen (bottom, black) and its nearest neighbor
(top, red) during an exemplary 3 ps of BLYP and MS-EVB2 trajectories. Note that BLYP
shows the "SP dance", but not MS-EVB2, which exhibits many more successful PT
events. Both trajectories show rapid fluctuations of the hydronium identity which are
coupled, in the Zundel complex, to fluctuations in the identity of O1x.
10
20
30
40
50
60
ZundelSP dance
O1X
identity

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collections: Chemistry