First Principles, Explicit Interface Studies of Oxygen Vacancy and Chloride in Alumina Films for Corrosion Applications
Sign Up to like & getrecommendations! Published in 2021 at "Journal of The Electrochemical Society"
DOI: 10.1149/1945-7111/abe7a5
Abstract: Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate corrosion; relevant… read more here.
Keywords: corrosion; first principles; explicit interface; oxygen vacancy ... See more keywords
PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking
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DOI: 10.1371/journal.pone.0269072
Abstract: Water molecules at the protein-small molecule interface often form hydrogen bonds with both the small molecule ligand and the protein, affecting the structural integrity and energetics of a binding event. The inclusion of these ‘bridging… read more here.
Keywords: explicit interface; ligand docking; water; rosetta ... See more keywords