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Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFBi-S Bond Mediated Direct Z-Scheme BiOCl/Cu2SnS3 Heterostructure for Efficient Photocatalytic Hydrogen Generation.
ChemSusChem
January 2025
CSIR Central Glass & Ceramic Research Institute, EMDD, 196 Raja S C Mullick Road, 700032, Kolkata, INDIA.
The advancement of photocatalytic technology for solar-driven hydrogen (H2) production remains hindered by several challenges in developing efficient photocatalysts. A key issue is the rapid recombination of charge carriers, which significantly limits the light-harvesting ability of materials like BiOCl and Cu2SnS3 quantum dots (CTS QDs), despite the faster charge mobility and quantum confinement effect, respectively. Herein, a BiOCl/CTS (BCTS) heterostructure was synthesized by loading CTS QDs onto BiOCl 2D nanosheets (NSs), that demonstrated excellent photocatalytic activity under visible light irradiation.
View Article and Find Full Text PDFAttix free-air chamber correction factors computed using EGSnrc.
Med Phys
January 2025
Department of Medical Physics, School of Medicine and Public Health, University of Wisconsin-Madison, Madison, Wisconsin, USA.
Background: A cylindrical free-air chamber, the Attix FAC, is used for absolute air-kerma measurements of low-energy photon beams at the University of Wisconsin Medical Radiation Research Center. Correction factors for air-kerma measurements of specific beams were determined in the 1990s. In order to measure air-kerma rates of beams in development, new correction factors must be computed.
View Article and Find Full Text PDFA simple algorithm to derive virtual non-contrast electron density from dual-energy computed tomography data for radiotherapy treatment planning.
Med Phys
January 2025
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Hokkaido, Japan.
Background: The use of iodinated contrast-enhancing agents in computed tomography (CT) improves the visualization of relevant structures for radiotherapy treatment planning (RTP). However, it can lead to dose calculation errors by incorrectly converting a CT number to electron density.
Purpose: This study aimed to propose an algorithm for deriving virtual non-contrast (VNC) electron density from dual-energy CT (DECT) data.
Computational Insights Into Corrosion Inhibition Mechanism: Dissociation of Imidazole on Iron Surface.
J Comput Chem
January 2025
Department of Chemistry, National University of Singapore, Singapore.
Corrosion inhibitors are widely used to mitigate safety risks and economic losses in engineering, yet post-adsorption processes remain underexplored. In this study, we employed density functional theory calculations with a periodic model to investigate the dissociation mechanisms of imidazole on the Fe(100) surface. Imidazole was found to adsorb optimally in a parallel orientation, with an adsorption energy of -0.
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