Browsing Institutt for bygg- og miljøteknikk by Journals "Chemical Physics Letters"
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Thermodynamic Properties of Hydrogen Dissociation Reaction from the Small System Method and Reactive Force Field ReaxFF
(Journal article, 2017)We present thermodynamic properties of the H2 dissociation reaction by means of the Small System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic correction factors, partial molar enthalpies and ...