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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
May 1985 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
January 1996 |
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|
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|
July 1983 |
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|
journal
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
February 2012 |
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|
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|
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|
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|
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|
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|
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- Deshmukh, Sanket A.; Sankaranarayanan, Subramanian K. R. S.; Suthar, Kamlesh
-
The Journal of Physical Chemistry B, Vol. 116, Issue 9
https://doi.org/10.1021/jp210788u
|
journal
|
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|
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|
March 1989 |
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|
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|
October 2003 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
May 2005 |
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|
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|
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|
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|
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|
journal
|
February 2015 |
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|
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|
January 2008 |
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|
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|
September 2011 |
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|
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|
August 2004 |
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|
journal
|
January 2008 |
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|
journal
|
March 2006 |
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|
journal
|
January 2013 |
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|
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|
August 2008 |
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|
journal
|
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|
journal
|
August 2003 |
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|
journal
|
March 1990 |
Lattice relaxation at a metal surface
|
journal
|
June 1981 |
Comments on "Lattice relaxation at a metal surface"
|
journal
|
November 1982 |
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
|
journal
|
June 1986 |
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|
journal
|
June 2010 |
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|
journal
|
August 2015 |
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|
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|
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|
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|
journal
|
January 2014 |
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|
journal
|
June 1997 |
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|
journal
|
June 2005 |
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|
journal
|
April 2014 |
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|
journal
|
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|
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|
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|
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|
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|
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|
August 2012 |
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|
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|
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|
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|
July 2011 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
December 2012 |
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|
journal
|
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|
journal
|
April 1992 |
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|
journal
|
January 2014 |
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|
journal
|
April 2017 |
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|
journal
|
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