Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.
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Structure and Electronic Properties of Transition Metal Doped Kaolinite NanoclayAmmonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfaces.Toward Accurate Adsorption Energetics on Clay Surfaces.Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy.Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory.Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: talc [Mg3Si4O10(OH)2] as model system.Interactions of platinum clusters with a graphite substrate.Transmutation effects on long-term Cs retention in phyllosilicate minerals from first principles.Retention of contaminants Cd and Hg adsorbed and intercalated in aluminosilicate clays: A first principles study.Experimental and computational studies of the roles of MgO and Zn in talc for the selective formation of 1,3-butadiene in the conversion of ethanol.Behaviour of the surface hydroxide groups of exfoliated kaolinite in the gas phase and during water adsorption.
P2860
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P2860
Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.
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2012 nî lūn-bûn
@nan
2012 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Assessment of ten DFT methods ...... nce of dispersion corrections.
@ast
Assessment of ten DFT methods ...... nce of dispersion corrections.
@en
Assessment of ten DFT methods ...... nce of dispersion corrections.
@nl
type
label
Assessment of ten DFT methods ...... nce of dispersion corrections.
@ast
Assessment of ten DFT methods ...... nce of dispersion corrections.
@en
Assessment of ten DFT methods ...... nce of dispersion corrections.
@nl
prefLabel
Assessment of ten DFT methods ...... nce of dispersion corrections.
@ast
Assessment of ten DFT methods ...... nce of dispersion corrections.
@en
Assessment of ten DFT methods ...... nce of dispersion corrections.
@nl
P2860
P356
P1476
Assessment of ten DFT methods ...... ance of dispersion corrections
@en
P2093
P2860
P304
P356
10.1063/1.4752196
P407
P577
2012-09-01T00:00:00Z