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Now showing items 821-830 of 869
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
The valorization of CO2 to produce high-value chemicals, such as methanol and hydrocarbons, represents key technology in the future net-zero society. Herein, we report further investigation of a PdZn/ZrO2 + SAPO-34 catalyst ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
We present HylleraasMD (HyMD), a comprehensive implementation of the recently proposed Hamiltonian formulation of hybrid particle-field molecular dynamics. The methodology is based on a tunable, grid-independent length-scale ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Molecular dynamics (MD) is a computational methodology in which the dynamical behavior of systems of interacting atoms and molecules is investigated by integrating the corresponding classical equations of motion. The ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Metal–organic frameworks (MOFs) are nanoporous materials composed of organic linkers and inorganic nodes. The large variety of linkers and nodes and the multiple ways to combine them make MOFs highly tunable materials, ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
The Berry curvature is essential in Born–Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
A combination of spectroscopic, chromatographic and computational approaches was employed to investigate the reaction of several diselenides with a thiolate nucleophile, leading to the breaking of the selenium–selenium ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Point defects behind nonstoichiometry of the highly oxygen-vacant LaBa2FeIII3O8 single-perovskite structure are studied by quenching a set of nine samples close to FeIII from equilibria at two partial pressures of oxygen, ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Abstract We showcase here a dramatic failure of CCSD(T) theory that originates from the pronounced multi‐reference character of a key intermediate formed in the benzaldehyde amidation by N‐atom transfer from Pd(II) and ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Photoelectrochemical (PEC) water electrolysis is an important energy conversion (power-to-chemical) method, providing a solution to the intermittent nature of solar energy. However, as PEC systems usually suffer from low ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
A new quaternary sulfide telluride, Ba6Fe2Te3S7, was synthesized by a solid-state reaction, and its crystal structure is novel. X-ray diffraction data on powder and single crystals reveal an orthorhombic lattice with a = ...