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Now showing items 1501-1510 of 1546
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Lipid-A was previously shown to spontaneously aggregate into a vesicle via the hybrid particle field approach. We assess the validity of the proposed vesiculation mechanism by simulating the resulting lipid-A vesicle at ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2024)
Poly‐proline II helices are secondary structure motifs frequently found in ligand‐binding sites. They exhibit increased flexibility and solvent exposure compared to the strongly hydrogen‐bonded α‐helices or β‐strands and ...
(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. ...
(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
The use of powder X-ray diffraction (PXRD) coupled with lattice parameter refinement is used to investigate the crystal structure of Sn-Beta materials. A newly developed semiempirical PXRD model with a reduced tetragonal ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Fires in waste facilities are a common occurrence. Since many waste facilities are located adjacent to densely populated areas, these fires could potentially expose large populations to the emitted pollutants. However, at ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
Proton-transfer-reaction mass spectrometry (PTR-MS) is widely used for measuring organic trace gases in air. In traditional PTR-MS, both nonpolar and polar analytes are ionized with unit efficiency, as predicted from ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
We report here the first variable temperature in situ transmission electron microscopy (TEM) study on smaller Pt–Rh nanoparticles (≤24 nm) under vacuum conditions. Well-defined 50 at% Pt/50 at% Rh Pt–Rh solid solution and ...
(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2024)
Crystallization under confinement is commonplace in nature and offers new pathways to engineer crystals with the desired morphologies in a controlled and reproducible manner. In this work, we demonstrate the electrochemically ...