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  1. 701
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    Understanding the influence of hydrogen on BCC iron grain boundaries using the kinetic activation relaxation technique (k-ART) by Aynour Khosravi, Jun Song, Normand Mousseau

    Published 2025-01-01
    “…This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$ , in body-centered-cubic (BCC) iron. …”
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  3. 703
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    In the Search of Fundamental Inner Bond Strength of Solid Elements by Maziar Sahba Yaghmaee, Reza Riahifar

    Published 2014-01-01
    “…In order to understand the physics behind the surface properties and nano-scale phenomena, we are motivated first to investigate the inner bond strengths as well as the effect of number of neighboring atoms and their relative distance in addition to space positions (crystallography). …”
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  5. 705

    Measurement of Velocity and Temperature Profiles in the 1/40 Scaled-Down CANDU-6 Moderator Tank by Hyoung Tae Kim, Jae Eun Cha, Han Seo, In Cheol Bang

    Published 2015-01-01
    “…In order to simulate the CANDU-6 moderator circulation phenomena during steady state operating and accident conditions, a scaled-down moderator test facility has been constructed at Korea Atomic Energy Institute (KAERI). In the present work an experiment using a 1/40 scaled-down moderator tank has been performed to identify the potential problems of the flow visualization and measurement in the scaled-down moderator test facility. …”
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  6. 706

    Visible Light Broadband Achromatic Metalens Based on Variable Height Nanopillar Structures by Yongyang Li, Haiyang Huang, Cong Zhang, Xiangshuo Shang, Yang Liu, Junyan Hu, Dengyu Shan, Naiyun Tang, Wei Li

    Published 2025-01-01
    “…However, like traditional optical meta-atoms, ordinary metalenses suffer from a significant chromatic aberration problem because it is difficult to design the phase distribution for different wavelengths on a single-layer metalens. …”
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  7. 707

    A Coherence Preservation Control Strategy in Cavity QED Based on Classical Quantum Feedback by Ming Li, Wei Chen, Junli Gao

    Published 2013-01-01
    “…In particular, the decoherence in cavity QED from the atomic spontaneous emission is especially considered. …”
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    Article
  8. 708

    Singlet spin order in spin pairs coupled via non-bonded interactions by Giuseppe Pileio, Dolnapa Yamano, Craig D. Eccles, Graham J. Tizzard, Sam Thompson

    Published 2025-01-01
    “…Fluorine spin pairs that are constrained in spatial proximity show large scalar spin-spin couplings, despite the atoms being separated by several bonds. This is due to a non-bonded atomic interaction related to partial overlapping of fluorine p-orbitals. …”
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  9. 709

    AN OVERVIEW OF NANOELECTRONICS AND NANODEVICES by OYUBU AKPOVI OYUBU, OKPEKI UFUOMA KAZEEM

    Published 2020-07-01
    “… Nanoelectronics is a nascent area of making electronic devices at the atomic scale to utilize small-scale 'quantum' characteristics of nature. …”
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  10. 710

    A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene by P. Mousavian, M.D. Esrafili

    Published 2025-03-01
    “…In the current study, first-principles calculations are used to determine the stability of B40 fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH4 from gas mixtures. …”
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  11. 711

    First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 by Xin-Dong Pan, Xiao-Chun Li, Jing Wang, Rongmei Yu, Chunying Pu, Hai-Shan Zhou, Guang-Nan Luo

    Published 2025-03-01
    “…Our results show that the irradiation-induced point defect exhibit a strong ability to capture dissolved H atoms, leading to higher hydrogen retention. When dissolved H atoms are captured by vacancy-type defects, the diffusion barrier becomes so high that isolated vacancy-type irradiation-induced point defects can hinder the diffusion of H atoms. …”
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  12. 712
  13. 713

    Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM by Suha Wazzan, Nurten Urlu Ozalan

    Published 2023-01-01
    “…In addition, we employ density functional theory DFT calculations to optimize the molecular structures of platinum anticancer drugs and identify local reactive sites using Fukui functions. Quantum theory of atoms in molecules QTAIM was carried out at the bond critical point BCP, to reveal the nature of the intermolecular interactions in the investigated ten Pt anticancer drugs, especially, the nature of bonds between Pt atoms and their bond atoms. …”
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    Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications by Aditya Venkatraman, Mark A. Wilson, David Montes de Oca Zapiain

    Published 2025-02-01
    “…Specifically, we use Long Short-Term Memory (LSTM) networks to forecast charge density evolution based on atomic environments represented by Smooth Overlap of Atomic Positions (SOAP) descriptors. …”
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