Effect of Atomic Vacancies on the Structure and the Electrocatalytic Activity of Pt‐rich/C Nanoparticles: A Combined Experimental and Density Functional Theory Study
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DOI: 10.1002/cctc.201601672
Abstract: We present a joint experimental and density functional theory (DFT) study on the effect of atomic vacancies on the restructuring of platinum—transition metal alloy nanocatalysts and the associated changes in electrocatalytic activity. Atomic vacancies were… read more here.
Keywords: density functional; functional theory; effect; effect atomic ... See more keywords
Determination of chemical identity and occupancy from experimental density maps
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DOI: 10.1002/pro.3325
Abstract: Three basic electronic properties of molecules, electron density (ED), charge density (CD), and electrostatic potentials (ESP), are dependent on both atomic mobility and occupancy of components in the molecules. Small protein subunits may bind large… read more here.
Keywords: determination chemical; density maps; density; chemical identity ... See more keywords
A combined experimental and density functional theory study of metformin oxy-cracking for pharmaceutical wastewater treatment
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DOI: 10.1039/c9ra01641d
Abstract: Pharmaceutical compounds are emerging contaminants that have been detected in surface water across the world. read more here.
Keywords: density functional; study metformin; combined experimental; theory study ... See more keywords