Published in Phys Chem Chem Phys on January 26, 2010
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Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy. Phys Rev Lett (2008) 1.28
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CO oxidation at the perimeters of an FeO/Pt(111) interface and how water promotes the activity: a first-principles study. ChemSusChem (2011) 0.77
Crystal-plane-controlled selectivity of Cu(2)O catalysts in propylene oxidation with molecular oxygen. Angew Chem Int Ed Engl (2014) 0.75
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A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55- and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems. J Phys Condens Matter (2016) 0.75
Multi-component transparent conducting oxides: progress in materials modelling. J Phys Condens Matter (2011) 0.75
Carbon chain growth by formyl insertion on rhodium and cobalt catalysts in syngas conversion. Angew Chem Int Ed Engl (2011) 0.75
Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the [Formula: see text] and [Formula: see text] systems. J Phys Condens Matter (2017) 0.75
Reversible structural modulation of Fe-Pt bimetallic surfaces and its effect on reactivity. Chemphyschem (2009) 0.75
Unique reactivity of confined metal atoms on a silicon substrate. Chemphyschem (2008) 0.75
Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations. J Chem Phys (2008) 0.75
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The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13. Phys Chem Chem Phys (2011) 0.75
The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation. Phys Chem Chem Phys (2015) 0.75
Nitroxyl as a ligand in ruthenium tetraammine systems: a density functional theory study. Dalton Trans (2016) 0.75
Atomic and molecular adsorption on RhMn alloy surface: a first principles study. J Chem Phys (2008) 0.75
Comparative study of van der Waals corrections to the bulk properties of graphite. J Phys Condens Matter (2015) 0.75
Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces. Phys Chem Chem Phys (2020) 0.75
The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide [Formula: see text] (A = alkali-metal; M = metal-cations; Q = chalcogen) compounds: a density functional theory investigation within van der Waals corrections. J Phys Condens Matter (2016) 0.75