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Published in 2018 at "Molecular Simulation"
DOI: 10.1080/08927022.2017.1383990
Abstract: Abstract The total interaction energies for a large number of water proton configurations in the unit cell of hydrate structure I consisting of 46 molecules are compared for qualitatively different water models, such as SPC/E,…
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Keywords:
proton configurations;
water proton;
water;
energetics water ... See more keywords