Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.
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Metal Ion Modeling Using Classical MechanicsPredicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems.Revealing chemical ordering in Pt-Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy.Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces.Theoretical assessment of graphene-metal contacts.A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations.How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations.Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction.Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts.A rational computational study of surface defect-mediated stabilization of low-dimensional Pt nanostructures on TiN(100).General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysisCarbon dissolution and segregation in platinumThe contact of graphene with Ni(111) surface: description by modern dispersive forces approachesThe conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activityUnexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case exampleStructure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfacesElectronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree–Fock exchangeFundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical studyComparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction
P2860
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P2860
Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Establishing the Accuracy of B ...... operties of Transition Metals.
@en
type
label
Establishing the Accuracy of B ...... operties of Transition Metals.
@en
prefLabel
Establishing the Accuracy of B ...... operties of Transition Metals.
@en
P50
P356
P1476
Establishing the Accuracy of B ...... roperties of Transition Metals
@en
P2093
Jumras Limtrakul
P304
P356
10.1021/CT3010326
P577
2013-03-01T00:00:00Z