DFT/CC investigation of physical adsorption on a graphite (0001) surface.
about
Computational chemistry for graphene-based energy applications: progress and challenges.Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surfaceMolecular simulation of CH4/CO2/H2O competitive adsorption on low rank coal vitrinite.Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.Single and double addition of oxygen atoms to propyne on surfaces at low temperatures.Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge.The effect of nitrogen doping on mercury oxidation/chemical adsorption on the CuCo2O4(110) surface: a molecular-level description.Anisotropy of the water-carbon interaction: molecular simulations of water in low-diameter carbon nanotubes.Effect of airborne contaminants on the wettability of supported graphene and graphite.Controlling the adsorption enthalpy of CO(2) in zeolites by framework topology and composition.Molecular dynamics investigation of separation of hydrogen sulfide from acidic gas mixtures inside metal-doped graphite micropores.Molecular dynamics investigations of liquid-vapor interaction and adsorption of formaldehyde, oxocarbons, and water in graphitic slit pores.Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite.Noncovalent π⋅⋅⋅π interaction between graphene and aromatic molecule: structure, energy, and nature.A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.Adsorption of molecular hydrogen on coronene with a new potential energy surface.Strain-induced friction anisotropy between graphene and molecular liquids.Accurate adsorption energies for small molecules on oxide surfaces: CH4 /MgO(001) and C2 H6 /MgO(001).Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes.Benchmark calculations of the adsorption of aromatic molecules on graphene.Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene
P2860
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P2860
DFT/CC investigation of physical adsorption on a graphite (0001) surface.
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DFT/CC investigation of physical adsorption on a graphite (0001) surface.
@en
DFT/CC investigation of physical adsorption on a graphite
@nl
type
label
DFT/CC investigation of physical adsorption on a graphite (0001) surface.
@en
DFT/CC investigation of physical adsorption on a graphite
@nl
prefLabel
DFT/CC investigation of physical adsorption on a graphite (0001) surface.
@en
DFT/CC investigation of physical adsorption on a graphite
@nl
P2093
P356
P1476
DFT/CC investigation of physical adsorption on a graphite (0001) surface.
@en
P2093
Jirí Kysilka
Miroslav Rubes
Ota Bludský
Petr Nachtigall
P304
P356
10.1039/C001155J
P407
P577
2010-04-28T00:00:00Z