We have examined how the refined -factor changes as a function of (the atomic number of a scatterer) at the sulfur site of the [4Fe:4S] cluster of the nitrogenase iron protein by refinement. A simple model is developed that quantitatively captures the observed relationship between and , based on a Gaussian electron density distribution with a constant electron density at the position of the scatterer. From this analysis, the fractional changes in and are found to be similar. The utility of -factor refinement to potentially distinguish atom types reflects the dependence of X-ray atomic scattering factors; the weaker dependence of electron atomic scattering factors on implies that distinctions between refined values of in an electron scattering structure will be less sensitive to the atomic identity of a scatterer than for the case with X-ray-diffraction. This behavior provides an example of the complementary information that can be extracted from different types of scattering studies.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10350028 | PMC |
| http://dx.doi.org/10.1101/2023.07.04.547724 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
W-mediated electron accumulation in Ru-O-W motifs enables ultra-stable oxygen evolution reaction in acid.
Angew Chem Int Ed Engl
January 2025
East China University of Science and Technology, School of Chemical Engineering, CHINA.
The development of efficient and durable oxygen evolution reaction (OER) catalysts is crucial for advancing proton exchange membrane water electrolysis (PEMWE) technology, especially in the pursuit of non-iridium alternatives. Herein, we report a Zn, W co-doping Ru3Zn0.85W0.
View Article and Find Full Text PDFCarbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility.
Phys Chem Chem Phys
September 2020
GSI Helmholtzzentrum für Schwerionenforschung GmbH, Planckstrasse 1, 64291 Darmstadt, Germany.
With the aim to render assistance to future experiments on the production and investigation of chemical properties of carbonyl compounds of element 109, Mt, calculations of the molecular properties of M(CO) and MH(CO), where M = Rh, Ir, and Mt, and of the products of their decomposition, M(CO) and MH(CO), were performed using relativistic Density Functional Theory and Coupled-Cluster methods implemented in the ADF, ReSpect and DIRAC software suites. According to the results, MH(CO) should be formed at experimental conditions from the M atom with a mixture of CO and He gases. The calculated first M-CO bond dissociation energies (FBDE) of Mt(CO) and MtH(CO) turned out to be significantly weaker than those of the corresponding Ir homologs.
View Article and Find Full Text PDFA useful valence-alterable optical probe for the prediction of material characteristics based on theoretical calculations.
Phys Chem Chem Phys
September 2020
Key Laboratory of Special Function Materials and Structure Design, Ministry of Education, Lanzhou University, Lanzhou 730000, China.
The controllable design and precise modulation of the functional properties of materials based on theoretical calculations has always been the goal of materials researchers. Through the comparative analysis of theoretical calculations and experimental phenomena, physical properties, including optical properties, electrical conductivity, and dielectric properties, can be further comprehended. In this work, on the basis of the first-principles calculations of many inorganic compounds, we selected BaSnSiO (BSSO) as the research focus and found that it contained two cationic sites with completely different electronic characteristics.
View Article and Find Full Text PDFProbing and manipulating the Mexican hat-shaped valence band of InSe.
Nat Commun
January 2025
School of Physics and Astronomy, University of Nottingham, Nottingham, UK.
Ferroelectrics based on van der Waals semiconductors represent an emergent class of materials for disruptive technologies ranging from neuromorphic computing to low-power electronics. However, many theoretical predictions of their electronic properties have yet to be confirmed experimentally and exploited. Here, we use nanoscale angle-resolved photoemission electron spectroscopy and optical transmission in high magnetic fields to reveal the electronic band structure of the van der Waals ferroelectric indium selenide (α-InSe).
View Article and Find Full Text PDFResolving native GABA receptor structures from the human brain.
Nature
January 2025
Department of Neurobiology, University of California San Diego, La Jolla, CA, USA.
Type A GABA (γ-aminobutyric acid) receptors (GABA receptors) mediate most fast inhibitory signalling in the brain and are targets for drugs that treat epilepsy, anxiety, depression and insomnia and for anaesthetics. These receptors comprise a complex array of 19 related subunits, which form pentameric ligand-gated ion channels. The composition and structure of native GABA receptors in the human brain have been inferred from subunit localization in tissue, functional measurements and structural analysis from recombinant expression and in mice.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!