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Molecular dynamics simulations of a chemical reaction; conditions for local equilibrium in a temperature gradient

Jing Xu,a   Signe Kjelstrup*a and   Dick Bedeauxa  
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Department of Chemistry, Faculty of Natural Science and Technology, Norwegian University of Science and Technology, Trondheim, Norway
E-mail: signekj@phys.chem.ntnu.no
Phys. Chem. Chem. Phys., 2006,8, 2017-2027

DOI: 10.1039/B516704C
Received 24 Nov 2005, Accepted 28 Feb 2006
First published online 16 Mar 2006
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