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Autor:
Johan Gustafson, Henrik Grönbeck, Mikhail Shipilin, Pär Olsson, Lindsay R. Merte, Florian Bertram, Edvin Lundgren, Chu Zhang
Publikováno v:
The journal of chemical physics 152(11), 114705 (1-9) (2020). doi:10.1063/1.5142558
The journal of chemical physics 152(11), 114705 (1-9) (2020). doi:10.1063/1.5142558
We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface x-ray diffraction in combination with Hubbard-corrected densit
We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface x-ray diffraction in combination with Hubbard-corrected densit
Publikováno v:
The Journal of chemical physics. 147(4)
Nanoporous gold (NPG) prepared by de-alloying Al2Au exhibits correlation between the high catalytic reactivity towards CO oxidation and the density of twinning defects in the fcc lattice of NPG. It was also discovered that on the internal surface of
Publikováno v:
The Journal of chemical physics. 146(6)
Molecular dynamics simulations are utilized here to explore the nanoscale morphology and the nature of hydrogen bonding in the equimolar mixtures of butylammonium nitrate protic ionic liquid with ethanol, propanol, and butanol. The X-ray scattering e
Publikováno v:
The Journal of chemical physics. 144(4)
The adsorption of small Aun (n = 1-4) nanostructures on oxygen terminated α-Fe2O3(0001) surface was investigated using density functional theory in the generalized gradient approximation of Perdew-Burke-Ernzerhof (PBE) form with Hubbard correction U
Publikováno v:
The Journal of chemical physics. 142(23)
We have studied the (quinoline-CO2)(-) anionic complex by a combination of mass spectrometry, anion photoelectron spectroscopy, and density functional theory calculations. The (quinoline-CO2)(-) anionic complex has much in common with previously stud
Publikováno v:
The Journal of chemical physics. 142(18)
Recently synthesized two-dimensional covalent organic frameworks (COFs) exhibit high surface area, large pore size, and unique structural architectures, making them promising materials for various energy applications. Here, a total of nine COFs struc
Autor:
Adam Kiejna, Tomasz Pabisiak
Publikováno v:
The Journal of chemical physics. 141(13)
The structure and electronic properties of different terminations of hematite (0001) and magnetite (111) surfaces upon submonolayer Fe adsorption were studied using the spin-polarized density functional theory (DFT) including the Hubbard correction t
Publikováno v:
The Journal of chemical physics. 141(12)
It is well known that double-ring boron clusters have got the special double aromaticity with delocalized π orbitals in two directions (tangential and radial), which are potential ligands centered by a transition metal. In this article, the transiti
Publikováno v:
The Journal of chemical physics. 141(8)
First-principles calculations are performed to investigate the adsorption of hydrogen onto Lidecorated hybrid boron nitride and graphene domains of (BN) x C 1−x complexes with x = 1, 0.25, 0.5, 0.75, 0, and B 0.125 C 0.875 . The most stable adsorpt
Publikováno v:
The Journal of Chemical Physics. 121:9931-9937
We use density functional theory to investigate the binding of propene to small mixed Au–Ag clusters, in the gas phase. We have found that the rules proposed by us for propene binding to Au and Ag clusters, also work for binding to mixed Au–Ag cl