Molecular adsorption at Pt(111). How accurate are DFT functionals?
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Perspective: On the active site model in computational catalyst screening.A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers.Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models.Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory.Low-temperature activation of methane on the IrO2(110) surface.A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption.
P2860
Molecular adsorption at Pt(111). How accurate are DFT functionals?
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Molecular adsorption at Pt(111). How accurate are DFT functionals?
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Molecular adsorption at Pt(111). How accurate are DFT functionals?
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Molecular adsorption at Pt(111). How accurate are DFT functionals?
@en
P2860
P50
P356
P1476
Molecular adsorption at Pt(111). How accurate are DFT functionals?
@en
P2093
Philippe Sautet
Sarah Gautier
P2860
P304
28921-28930
P356
10.1039/C5CP04534G
P407
P577
2015-10-12T00:00:00Z