Accurate surface and adsorption energies from many-body perturbation theory.
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Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation.Predictive morphology, stoichiometry and structure of surface species in supported Ru nanoparticles under H2 and CO atmospheres from combined experimental and DFT studies.Communication: Beyond the random phase approximation on the cheap: improved correlation energies with the efficient "radial exchange hole" kernel.Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.CO adsorption on the GaPd(1[combining macron]1[combining macron]1[combining macron]) surface: a comparative DFT study using different functionals.Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.A simple but fully nonlocal correction to the random phase approximation.Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.Electron affinities and ionisation potentials for atoms via "benchmark" tdDFT calculations with and without exchange kernels.Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels.Influence of support morphology on the bonding of molecules to nanoparticlesInsights into the spurious long-range nature of local r-dependent non-local exchange-correlation kernels.Lattice energies of molecular solids from the random phase approximation with singles corrections.Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.Layered SiC sheets: a potential catalyst for oxygen reduction reactionComputational approaches to the chemical conversion of carbon dioxide.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Many-body dispersion effects in the binding of adsorbates on metal surfaces.Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces--computational studies with the program ParaGauss.The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.Molecular adsorption at Pt(111). How accurate are DFT functionals?A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study.Integrated X-ray photoelectron spectroscopy and DFT characterization of benzene adsorption on Pt(111), Pt(355) and Pt(322) surfaces.Accuracy of density functional theory in the prediction of carbon dioxide adsorbent materials.mBEEF: an accurate semi-local Bayesian error estimation density functional.Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.Structure Determination of Au on Pt(111) Surface: LEED, STM and DFT Study.Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species.Carbon adsorption on doped cementite surfaces for effective catalytic growth of diamond-like carbon: a first-principles study.Directly patching high-level exchange-correlation potential based on fully determined optimized effective potentials.Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy.Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesis.Dispersion interactions in silicon allotropes.Coexistence of ice clusters and liquid-like water clusters on the Ru(0001) surface.Role of the Edge Properties in the Hydrogen Evolution Reaction on MoS2.The DFT+Umol method and its application to the adsorption of CO on platinum model clusters.Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory.
P2860
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P2860
Accurate surface and adsorption energies from many-body perturbation theory.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Accurate surface and adsorption energies from many-body perturbation theory.
@en
Accurate surface and adsorption energies from many-body perturbation theory.
@nl
type
label
Accurate surface and adsorption energies from many-body perturbation theory.
@en
Accurate surface and adsorption energies from many-body perturbation theory.
@nl
prefLabel
Accurate surface and adsorption energies from many-body perturbation theory.
@en
Accurate surface and adsorption energies from many-body perturbation theory.
@nl
P2093
P50
P356
P1433
P1476
Accurate surface and adsorption energies from many-body perturbation theory
@en
P2093
P2888
P304
P356
10.1038/NMAT2806
P407
P577
2010-07-25T00:00:00Z