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  1. 3541
    “…The density functional theory (DFT) calculated indices (ΔE(gap) and E(HOMO)) indicate the superiority of L600 over the L400 counterpart as a reactive compound. …”
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    Corrosion Inhibition of Carbon Steel in Hydrochloric Acid Solution Using Ethoxylated Nonionic Surfactants Based on Schiff Base: Electrochemical and Computational Investigations
  2. 3542
    “…For example, for the SARS-CoV-2 spike protein—using its complete homo-trimer configuration with 2905 residues—our method identifies a large-scale opening and closing of the S1 subunit through movement of the S[Formula: see text] domain. …”
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    Flexibility and mobility of SARS-CoV-2-related protein structures
  3. 3543
    “…The observed CCS values were in excellent agreement with computational CCS values predicted from the homo-dimer crystal structure, showcasing the ability to use both IMS-MS platforms to provide valuable structural information for molecular modeling of protein interactions and structural assessments.…”
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    Utilizing Ion Mobility-Mass Spectrometry to Investigate the Unfolding Pathway of Cu/Zn Superoxide Dismutase
  4. 3544
    por Cascio, Paolo
    Publicado 2021
    “…In jawed vertebrates they are represented by three paralogs, PA28α, PA28β, and PA28γ, which assemble as heptameric hetero (PA28αβ) or homo (PA28γ) rings on one or both extremities of the 20S proteasome cylindrical structure. …”
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    PA28γ: New Insights on an Ancient Proteasome Activator
  5. 3545
    “…The density functional theory (DFT) has been used to determine the calculated gap, which was about 3.73 eV, and to explain the electronic structure of the title compound, its optical properties, and the stability of the organic part by the calculation of HOMO and LUMO energy and the Fukui indices.…”
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    One-Dimensional Organic–Inorganic Material (C(6)H(9)N(2))(2)BiCl(5): From Synthesis to Structural, Spectroscopic, and Electronic Characterizations
  6. 3546
    por Wani, Nisar, Raza, Khalid
    Publicado 2021
    “…We evaluate the approach in terms of increased speedup and inference potential using genomic data from Escherichia coli, Saccharomyces cerevisiae and Homo sapiens. The results thus obtained demonstrate that the proposed method exhibits better classification accuracy and enhanced speedup compared to other state-of-the-art methods while learning large scale GRNs from multiple and heterogeneous datasets.…”
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    MKL-GRNI: A parallel multiple kernel learning approach for supervised inference of large-scale gene regulatory networks
  7. 3547
    “…Due to the strong hydrogen-bonding interaction of the acids in solution, multiple homo- and heteroaggregates are formed with profound effects on catalytic activity. …”
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    Association Equilibria of Organo-Phosphoric Acids with Imines from a Combined Dielectric and Nuclear Magnetic Resonance Spectroscopy Approach
  8. 3548
    “…Ribbon representation of PIAS protein sequences also showed a conserved structure among species, and the PINIT domain and RLD domain showed the conserved structure compared with the sequence of Homo sapiens. The expression pattern of PmPIAS in different tissues showed significant high expression in the gonad. …”
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    Identification and Allelic Variants Associated With Cold Tolerance of PmPIAS in Pinctada fucata martensii
  9. 3549
    “…Eight (8) different donor subunits were introduced at C7 of phenoxazine based dye skeleton to extend the π-conjugation, lower HOMO-LUMO gap (E(g)) and improve photo-current efficiency of the dye sensitizer. …”
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    Electronic and optical properties’ tuning of phenoxazine-based D-A(2)-π-A(1) organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations
  10. 3550
    “…Modern Homo sapiens engage in substantial ecosystem modification, but it is difficult to detect the origins or early consequences of these behaviors. …”
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    Early human impacts and ecosystem reorganization in southern-central Africa
  11. 3551
    “…Polypropylene (PP) is a commodity material that has been increasingly used in different industries in the past two decades due to its versatile properties when enhanced with additives. Homo polypropylene, in general, has weak mechanical properties and limited chemical resistance; thus, using a different type of fillers to adjust such properties to fit the required applications opened a large market for this commodity. …”
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    The Influence of Nano CaCO(3) on Nucleation and Interface of PP Nano Composite: Matrix Processability and Impact Resistance
  12. 3552
    “…The calculations showed a highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) structure and a very high oscillator strength of 6.434 for the singlet-singlet transition at 374.43 nm. …”
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    TD-DFT Simulation and Experimental Studies of a Mirrorless Lasing of Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(1,4-diphenylene-vinylene-2-methoxy-5-{2-ethylhexyloxy}-benzene)]
  13. 3553
    “…As the octene content decreases from 16.54% to 4.48% with constant melting index of 1, both the melting point and crystallinity of POE increase, due to the increase in fraction of ethylene homo-polymerization segment. the foaming window of POE moves to a narrow higher temperature zone from 20–50 °C to 90–110 °C under 11 Mpa CO(2) pressure, and CO(2) solubility as well as CO(2) desorption rate decrease, so that the average cell diameter becomes larger. …”
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    Insight into the Influence of Properties of Poly(Ethylene-co-octene) with Different Chain Structures on Their Cell Morphology and Dimensional Stability Foamed by Supercritical CO(2)
  14. 3554
    por Paturi, Sneha, Deshmukh, Mandar V.
    Publicado 2021
    “…Although Dicer and its domains are evolutionarily conserved from microsporidian parasites to humans, recent cryo-electron microscopy structures of Homo sapiens Dicer and Drosophila melanogaster Dicer-2 suggest characteristic variations in the mechanism of the dsRNA substrate recognition. …”
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    A Glimpse of “Dicer Biology” Through the Structural and Functional Perspective
  15. 3555
    “…In addition, five new 10e gold nanoclusters have large highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps and all-positive harmonic vibration frequencies, indicating their high stabilities.…”
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    Unraveling the Atomic Structures of 10-Electron (10e) Thiolate-Protected Gold Nanoclusters: Three Au(32)(SR)(22) Isomers, One Au(28)(SR)(18), and One Au(33)(SR)(23)
  16. 3556
    “…As known, PP corresponds to a non-polar homo-chain polymer and a commodity, while PLA is a biodegradable polar hetero-chain polymer. …”
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    Study of the Influence of Magnetite Nanoparticles Supported on Thermally Reduced Graphene Oxide as Filler on the Mechanical and Magnetic Properties of Polypropylene and Polylactic Acid Nanocomposites
  17. 3557
    “…RNA species are, however, not passive members of RNA granules in that RNA by itself can form homo and heterotypic interactions with other RNA molecules leading to phase separation and nucleation of RNA granules. …”
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    The Integral Role of RNA in Stress Granule Formation and Function
  18. 3558
    “…These results clearly show that (1) soft tissue thicknesses covary with craniometric dimensions in P. troglodytes, (2) confirms that such covariation is uniformly present in both extant Homo and Pan species, and (3) suggests that chimp-derived regression models have interspecies compatibility with hominids who have similar craniometric dimensions to P. troglodytes. …”
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    Towards the restoration of ancient hominid craniofacial anatomy: Chimpanzee morphology reveals covariation between craniometrics and facial soft tissue thickness
  19. 3559
    “…The binding of B(12) to CarH monomers in the dark results in the formation of a homo-tetramer that complexes with DNA; B(12) photochemistry results in tetramer dissociation, releasing DNA for transcription. …”
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    Interplay between chromophore binding and domain assembly by the B(12)-dependent photoreceptor protein, CarH
  20. 3560
    “…Theoretical calculations using density functional theory showed that the capability to donate and accept electrons between the alloy surface and the date palm seed inhibitor molecules is critical for adsorption effectiveness. The HOMO and LUMO result indicated that the carboxyl (COOH) group and C=C bond were the most active sites for the electron donation-acceptance type of interaction and most auxiliary to the adsorption process over the Fe surface.…”
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    Experimental and Theoretical Studies on Extract of Date Palm Seed as a Green Anti-Corrosion Agent in Hydrochloric Acid Solution
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