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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional

Evan Walter Clark Spotte-Smith1, Peiyuan Yu1, Samuel M Blau1

  • 1Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California, USA.

Journal of Computational Chemistry
|July 12, 2020
PubMed

Keywords:
Diels-Aldercycloadditiondensity functional theorythermal storagethermochemical

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