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  1. 1201

    Superconductivity of electron-doped chalcohydrides under high pressure by Yu Du, Zefang Wang, Hanyu Liu, Guoji Liu, Xin Zhong

    Published 2025-01-01
    “…Notably, metallic LiSH_{7} and Li_{2}SH_{6} exhibit a layered structure where the covalent bond between sulfur and hydrogen breaks up and the hydrogen atoms are released to recombine into molecules confined into the interlayer. …”
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  2. 1202
  3. 1203

    Engineered crystalline polymers for effective contaminant removal from water by Hadiseh Heydari, Heidar Raissi, Afsaneh Ghahari

    Published 2024-12-01
    “…Molecular dynamics (MD) and well-tempered metadynamics simulations are utilized to examine ion contaminants’ adsorption process and dynamic behaviors onto alkylureido-ethylimidazoles with well-defined supramolecular structures. Moreover, the atoms-in-molecules (AIM) analysis identified multiple types of atomic interactions between the contaminant molecules and the substrates. …”
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  4. 1204
  5. 1205

    Evaluation of the Effect of Different Universal Adhesives on Remineralized Enamel by Shear Bond Strength and Fe-SEM/EDX Analysis by Beyza Arslandaş Dinçtürk, Cemile Kedici Alp

    Published 2025-01-01
    “…The aim of this study is to evaluate the shear bond strength of different universal adhesives applied to intact, demineralized, and remineralized enamel surfaces with total-etch and self-etch modes and to examine the effect of universal adhesives on the Ca/P mineral atomic and mass ratios of these enamel with FE-SEM/EDX (Field Emission Scanning Electron Microscopy with Energy Dispersive X-Ray Spectroscopy) analysis. …”
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  6. 1206
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  8. 1208

    Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory by Qaisar Ali, Abdul Shakoor, Gul Rehman, Munir Ur Rehman, Momin Khan, Rashid Ahmad, Iftikhar Ahmad, Abdullah F. AlAsmari, Fawaz Alasmari

    Published 2025-01-01
    “…All the complexes show chemisorption with the highest adsorption energies (E ads) of − 39.86 kcal/mol for Com-E followed by Com-A, Com-B, Com-C and Com-D without any structural change. The O and F atoms of ciprofloxacin (CIP) interacts strongly with the Be atoms of the nanocage respectively. …”
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  9. 1209

    Shock wave dynamics in nanoporous tungsten and molybdenum via molecular dynamics simulations: Insights into thermodynamic and structural evolution by Yiqun Hu, Zhenhai Li, Xiumin Xu, Yuhang Zhang, Re Xia

    Published 2025-03-01
    “…Specifically, at up = 1.5 km/s and t = 50 ps, the amorphous conversion percentages of BCC atoms in NP-W/NP-Mo are 49.6%/47.0% (φ = 0.40), 58.5%/52.2% (φ = 0.50), and 68.1%/57.5% (φ = 0.60), respectively. …”
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  10. 1210

    Component regulation and high-entropy engineering for enhanced antioxidant and high-temperature mechanical properties of protective films by Shan Wang, Rui Zhang, Mengya Yuan, Xinlei Gu, Tao Zhou, Mao Wen, Kan Zhang

    Published 2025-01-01
    “…To prevent the phase decomposition of AlN within the (NbMoTaWAl)N, theoretical simulations were employed to determine a critical atomic percent of 25.0% Al for maintaining the stability of the high-entropy structure. …”
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  11. 1211

    High-entropy alloys catalyzing polymeric transformation of water pollutants with remarkably improved electron utilization efficiency by Ziwei Yao, Yidi Chen, Xiaodan Wang, Kunsheng Hu, Shiying Ren, Jinqiang Zhang, Zhao Song, Nanqi Ren, Xiaoguang Duan

    Published 2025-01-01
    “…Abstract High-entropy alloy nanoparticles (HEA-NPs) exhibit favorable properties in catalytic processes, as their multi-metallic sites ensure both high intrinsic activity and atomic efficiency. However, controlled synthesis of uniform multi-metallic ensembles at the atomic level remains challenging. …”
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  12. 1212

    Photophysical and Electrochemical Studies of Multinuclear Complexes of Iron(II) with Acetate and Extended Conjugated N-Donor Ligands by Norbani Abdullah, Suhana Mohd Said, Anita Marlina, Muhamad Faris Roslan, Afiq Azil, Abdul Rahman Nordin

    Published 2015-01-01
    “…Variable-temperature magnetic susceptibility data suggested that 1 was made up of 56.8% high-spin (HS) and 43.2% low-spin (LS) Fe(II) atoms at 294 K and has a moderate antiferromagnetic interaction (J = −81.2 cm−1) between the two Fe(II) centres, while 2 was made up of 27.7% HS and 72.3% LS Fe(II) atoms at 300 K. …”
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  13. 1213

    Origin of the formation of isostructural bcc-Fe+bcc-Cu nanocomposites in Fe–Cu alloy via vacuum co-deposition by A. I. Ustinov, L. O. Olikhovska, S. O. Demchenkov, V. S. Skorodzievskii, S. S. Polishchuk, T. V. Melnychenko

    Published 2025-01-01
    “…Analysis of the lattice parameter of the single bcc structure indicates that only a portion of the copper atoms dissolve in the bcc-Fe lattice, while undissolved copper atoms form bcc-Cu inclusions that are coherent with the bcc-Fe lattice. …”
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  14. 1214
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  17. 1217

    A Turn-On Fluorescent Sensor for Hg2+ Based on Graphene Oxide by Yong Wu He, Yi Feng, Lian Wei Kang, Xiao Liang Li

    Published 2017-01-01
    “…A graphene oxide- (GO-) boradiazaindacenes (BODIPY) charge-transfer complex (BGO) has been easily synthesized, and the structure of BGO was confirmed by FT-IR and atomic force microscopy (AFM). Moreover, the BGO was found that could be used as a turn-on fluorescent sensor for Hg2+. …”
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  18. 1218

    Dual-Energy CT for Evaluation of Intra- and Extracapsular Silicone Implant Rupture by Katrina N. Glazebrook, Shuai Leng, Steven R. Jacobson, Cynthia M. McCollough

    Published 2016-01-01
    “…Dual-energy CT allows determination of density and atomic number of tissue and can provide material composition information. …”
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  19. 1219

    Sn(SO4)2·2H2O from synchrotron powder data by Øystein Slagtern Fjellvåg, Helmer Fjellvåg

    Published 2024-12-01
    “…Hydrogen bonds of moderate strength between the water molecules and sulfate O atoms hold the layers together.…”
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  20. 1220

    Inhibitory Effect of Curcumin-Cu(II) and Curcumin-Zn(II) Complexes on Amyloid-Beta Peptide Fibrillation by Rona Banerjee

    Published 2014-01-01
    “…FTIR spectroscopy and atomic force microscopy (AFM) observations demonstrate that the complexes can inhibit the transition from less structured oligomers to β-sheet rich protofibrils which act as seeding factors for further fibrillization. …”
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