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7 INGENIERÍA Y TECNOLOGÍA (1)
Ab initio calculations (1)
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Carbon monoxide (1)
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Subject: Calculations Language: Inglés Document Type: Conferencia Year: 2017

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Title: Interaction of CO with an hBN surface doped with Ti and Pt: A First Principles Study
Language: Inglés
Repository: 34
Subject: Atoms / Calculations / Carbon / Carbon monoxide / Molecular dynamics / Platinum / Titanium / Transition metals / Ab initio calculations / Catalytic effects / Exchange and correlation / First-principles study / Generalized gradients / Hexagonal boron nitride (h-BN) / Perdew-burke-ernzerhof / Transition metal atoms / Density functional theory / 7 INGENIERÍA Y TECNOLOGÍA

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