Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods.

Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods.

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http://www.wikidata.org/entity/Q43087925
Water structure and charge transfer phenomena at the liquid-graphene interface.Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field.Computational chemistry for graphene-based energy applications: progress and challenges.Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.Does DFT-SAPT method provide spectroscopic accuracy?Water clusters adsorbed on polycyclic aromatic hydrocarbons: energetics and conformational dynamics.Wetting transparency of graphene in water.Anisotropy of the water-carbon interaction: molecular simulations of water in low-diameter carbon nanotubes.Rotational motion of a single water molecule in a buckyball.Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.Weakly bound PTCDI and PTCDA dimers studied by using MP2 and DFT methods with dispersion correction.Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids.Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes.The interaction between hexagonal boron nitride and water from first principles.Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene
P2860

Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods.

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http://www.wikidata.org/entity/Q43087925
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh-hant
name
Benchmark calculations of wate ...... persion-corrected DFT methods.
@en
Benchmark calculations of wate ...... persion-corrected DFT methods.
@nl
type
label
Benchmark calculations of wate ...... persion-corrected DFT methods.
@en
Benchmark calculations of wate ...... persion-corrected DFT methods.
@nl
prefLabel
Benchmark calculations of wate ...... persion-corrected DFT methods.
@en
Benchmark calculations of wate ...... persion-corrected DFT methods.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698
P356
P1433
P1476
Benchmark calculations of wate ...... persion-corrected DFT methods.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698