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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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The use of multidimensional Franck-Condon simulations to assess model chemistries: a case study on phenol

Igor Pugliesi1, Klaus Müller-Dethlefs

  • 1Department of Chemistry, York Centre of Laser Spectroscopy, YCLS, The University of York, Heslington, York YO10 5DD, UK. igor.pugliesi@gmail.com

The Journal of Physical Chemistry. A
|April 8, 2006
PubMed

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