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  1. 2441
    “…The calculations predict a relatively small HOMO–LUMO gap compared to other related ligands. …”
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    Mesoionic Imines (MIIs): Strong Donors and Versatile Ligands for Transition Metals and Main Group Substrates
  2. 2442
    “…Odd–even effects in the supramolecular structure persist over the entire range of n = 1–15, which, in turn, explain the odd–even effects in the onset energy of the highest occupied molecular (HOMO) orbital. The orientation of the Fc moieties and the strength of Fc-substrate coupling, which both depend on n, affects the work function (WF). …”
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    The supramolecular structure and van der Waals interactions affect the electronic structure of ferrocenyl-alkanethiolate SAMs on gold and silver electrodes
  3. 2443
    “…The absorption bands of π→π∗ transitions are revealed through UV-Vis electronic properties; this confirms that the IRPG molecule shows strong bands. Through NBO and HOMO-LUMO analysis, the kinetic stability and chemical reactivity of the IRPG molecule were investigated. …”
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    Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study
  4. 2444
    “…ZnO nanowires grown on hetero and homo interfaces have been studied by comparing the growth characteristics of (a) ZnO nanowires on the Ag seed layer and (b) ZnO nanowires grown on the ZnO seed layer, respectively. …”
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    Comparison of ZnO nanowires grown on e-beam evaporated Ag and ZnO seed layers
  5. 2445
    por Dunbar, R. I. M.
    Publicado 2022
    “…The results suggest that the most likely time for the origin of human-like laughter is the appearance of the genus Homo ca 2.5 Ma. This article is part of the theme issue ‘Cracking the laugh code: laughter through the lens of biology, psychology and neuroscience’.…”
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    Laughter and its role in the evolution of human social bonding
  6. 2446
    “…Introduction of a single cysteine after the C terminal diglycine motif and a cysteine in place of a target lysine in a substrate protein allows for efficient and specific crosslinking of SUMO using a homo-bifunctional maleimide crosslinker. We demonstrate that SUMO can be crosslinked in this manner to amino acid position 178 in the dimeric molecular chaperone, Hsp90. …”
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    A novel method for site-specific chemical SUMOylation: SUMOylation of Hsp90 modulates co-chaperone binding in vitro
  7. 2447
    “…The scanning tunneling spectroscopy study and DFT revealed a significant charge transfer from hydroxy to the Au substrate, causing an interface dipole and the HOMO being closer to the Fermi level when compared with hydrogen-terminated GNR/Au(111). …”
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    On-surface synthesis of hydroxy-functionalized graphene nanoribbons through deprotection of methylenedioxy groups
  8. 2448
    “…The absorption and fluorescence spectra of asymmetrical derivatives 1aad, 1add, 1ccd, and 1cdd exhibited a bathochromic shift due to their narrow highest occupied molecular orbital (HOMO) –lowest unoccupied molecular orbital (LUMO) gap. …”
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    Janus-Type AIE Fluorophores: Synthesis and Properties of π-Extended Coumarin-Bearing Triskelions
  9. 2449
    “…The relatively low energy of the β-HOMO and the electron-accepting character of the radical enabled the use of benzenes as electron donors. …”
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    The simplest structure of a stable radical showing high fluorescence efficiency in solution: benzene donors with triarylmethyl radicals
  10. 2450
    por Pasquier, Claude, Robichon, Alain
    Publicado 2022
    “…Our data highlighted the acquired status of phosphorylation in organizing large, connected assemblages in Homo sapiens. The protein networking guided by phosphorylation turned out to be prominent in humans, chaotic in yeast, and weak in flies. …”
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    Evolutionary Divergence of Phosphorylation to Regulate Interactive Protein Networks in Lower and Higher Species
  11. 2451
    “…Herein, we report an aggregation-induced emission (AIE) photosensitizer TCM-Ph with a strong donor–π–acceptor (D–π–A) structure, which greatly separates the HOMO–LUMO distribution and reduces the ΔE(ST), thereby increasing the number of triplet excitons and producing more ROS. …”
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    Tricyano-Methylene-Pyridine Based High-Performance Aggregation-Induced Emission Photosensitizer for Imaging and Photodynamic Therapy
  12. 2452
    “…Varying the strength of the EWG enabled the tuning of the LUMO energy within a range broader than 1 eV, while the simultaneous changes of HOMO energy were less than 0.1 eV, according to cyclic voltammetry. …”
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    Colour-tuneable solid-state fluorescence of crystalline powders formed from push–pull substituted 2,5-diphenyl-stilbenes
  13. 2453
    “…Different S. orientale plant parts contained six GSLs, with Met-derived (progoitrin, epiprogoitrin, and gluconapin) and homoPhe-derived (gluconasturtiin) as the major ones, followed by glucosinalbin and neoglucobrassicin. …”
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    Glucosinolates of Sisymbrium officinale and S. orientale
  14. 2454
    por Gas, Katarzyna, Sawicki, Maciej
    Publicado 2022
    “…Solid-state wafers are indispensable components in material science as substrates for epitaxial homo- or heterostructures or carriers for two-dimensional materials. …”
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    A Simplified Method of the Assessment of Magnetic Anisotropy of Commonly Used Sapphire Substrates in SQUID Magnetometers
  15. 2455
    “…Examination of the contorted PAH structures by means of density functional theory (DFT) revealed higher electronic conjugation in the more rigid and planar anthracene-containing CPA1–2 derivatives when compared to the twisted bianthracene-bearing moieties CBPA1–2 with HOMO–LUMO bandgaps (ΔE) of ∼2.32 eV for the former PAHs and ∼2.78 eV for the latter ones.…”
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    Aggregation-Induced Emission of Contorted Polycondensed Aromatic Hydrocarbons Made by Edge Extension Using a Palladium-Catalyzed Cyclopentannulation Reaction
  16. 2456
    “…The values of the gap between the highest occupied molecular orbital (HOMO) and the LUMO obtained in the hybrid model were significantly larger than those resulting from the explicit solvent calculations. …”
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    Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate
  17. 2457
    “…Improved mechanical properties and thermal stability of the resulting cross-linked photopolymer were obtained compared to similar homo- and copolymers: Young’s modulus reached 4753 MPa, the compression modulus reached 1634 MPa, and the temperature of 10% weight loss was 373 °C. …”
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    Functionalized Soybean Oil- and Vanillin-Based Dual Cure Photopolymerizable System for Light-Based 3D Structuring
  18. 2458
    “…Combustion is arguably as old as homo sapiens ability to observe and use fire. Despite the long tradition of using carbon combustion for energy production, this reaction is still not fully understood. …”
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    An Introduction to the Combustion of Carbon Materials
  19. 2459
    “…A combination of NMR, X-ray, and DFT studies indicates that the formation of homo- and heterochiral dimers involving self-complementary intermolecular hydrogen bonds is responsible for their self-resolving properties. …”
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    Turning Enantiomeric Relationships into Diastereomeric Ones: Self-Resolving α-Ureidophosphonates and Their Organocatalytic Enantioselective Synthesis
  20. 2460
    por Krall, Lisi
    Publicado 2023
    “…The transition to grain agriculture restructured human societies, creating a new whole, an economic superorganism. Homo sapiens became expansionary, structurally interdependent in material life, and a duality between them and Earth was created that had not previously existed. …”
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    The economic superorganism in the complexity of evolution
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