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Computational Discovery of Next-Generation Materials and Chemicals

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Category Archives: Publications

Adsorption and Activated Processes

Posted on March 1, 2014 by eesantis

An article discussing the effect of adsorption/confinement on chemical reactions and activated processes is available in the Feb. 2014 issue of Molecular Simulation. The paper can be accessed here.

Posted in Publications

Contact Angles from Molecular Dynamics

Posted on September 6, 2013 by eesantis

“On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics”, was just published online on the special issue of Entropy on molecular dynamics simulation. The article is available online here (open access).

Posted in Publications

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News

  • Dr. Santiso receives Sigma Xi Young Faculty Research Award
  • Paper on Rebaudioside-A is JCP Editor’s Choice for 2016
  • Scientific and Technical Computing Textbook Available Now
  • Adsorption and Activated Processes
  • Contact Angles from Molecular Dynamics
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