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7 INGENIERÍA Y TECNOLOGÍA
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Ab initio calculations
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Subject:
Calculations
Subject:
Atoms
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Carbon
Year:
2018
Year:
2017
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Inglés
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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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