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  1. 1001
    “…Four methods of the highest occupied molecular orbital (HOMO), Fukui function (FF), dual descriptor (DD), and population of π electrons (PP-π) are selected to predict the chemical reactivity of PAHs attacked by (•)OH and (•)NO(3) in this study. …”
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    Prediction of (•)OH-Initiated and (•)NO(3)-Initiated Transformation Products of Polycyclic Aromatic Hydrocarbons by Electronic Structure Approaches
  2. 1002
    “…The higher β(o) in each isomeric pair is strongly dependent on the HOMO–LUMO gap. The isomer 4b with lowest HOMO–LUMO gap shows the highest NLO response. …”
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    Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study
  3. 1003
    “…The tunable conductance, HOMO–LUMO gap and spin filtering versus twist angle are helpful for predicting how a two-molecule system may behave with twist angle.…”
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    Tunable conductance and spin filtering in twisted bilayer copper phthalocyanine molecular devices
  4. 1004
    “…Frontier orbital analyses reveal several HOMO → LUMO transitions involving halogen-to-metal charge transfers. …”
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    Halogen effects on the electronic and optical properties of Au(13) nanoclusters
  5. 1005
    “…The problem is exacerbated in homo-oligomers, where the oligomeric states are challenging to characterize. …”
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    Protein quaternary structures in solution are a mixture of multiple forms
  6. 1006
    por Malinowski, Szymon
    Publicado 2022
    “…In this study, new corrosion inhibitors were designed in three corrosion environments on the basis of their HOMO and LUMO orbital energies—the energy difference between them and their dipole moment. …”
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    Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases
  7. 1007
    por Pan, Yang, Zahn, Dietrich R. T.
    Publicado 2022
    “…Vertical stacking of two-dimensional (2D) homo- and heterostructures are intriguing research objects, as they are essential for fundamental studies and a key towards 2D device applications. …”
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    Raman Fingerprint of Interlayer Coupling in 2D TMDCs
  8. 1008
    “…All of these computations reveal zero to very low HOMO-LUMO gaps that make these nanoribbons potential candidates for topological spintronics.…”
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    Topological and Spectral Properties of Wavy Zigzag Nanoribbons
  9. 1009
    “…The small energy gap between HOMO and LUMO indicated that the compound was stable. …”
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    Synthesis of 4-Amino-N-[2 (diethylamino)Ethyl]Benzamide Tetraphenylborate Ion-Associate Complex: Characterization, Antibacterial and Computational Study
  10. 1010
    “…They are located higher in energy than the Ni(ii)-based MOs (HOMO–1, d(x(2)–y(2)); HOMO–2/6, d(z(2))), revealing that the Ni(ii)-bound fla(−) rather than Ni(ii) would undergo oxidation upon exposure to dioxygen. …”
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    Mononuclear nickel(ii)–flavonolate complexes of tetradentate tripodal 4N ligands as structural and functional models for quercetin 2,4-dioxygenase: structures, spectra, redox and dioxygenase activity
  11. 1011
    “…In Exp. 1, participants viewed two- and eight-region displays with homogeneous convex regions (homo-convex displays; the putatively ambiguous displays). …”
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    Backward masking implicates cortico-cortical recurrent processes in convex figure context effects and cortico-thalamic recurrent processes in resolving figure-ground ambiguity
  12. 1012
    por Hammad, Maha M, Dupré, Denis J
    Publicado 2010
    “…We showed that ERp57 is important for receptor dimerization of AT1R homo and β2AR/AT1R receptor dimers, but plays no role in the β2AR homodimerization. …”
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    Chaperones contribute to G protein coupled receptor oligomerization, but do not participate in assembly of the G protein with the receptor signaling complex
  13. 1013
    “…During the reactor experiment, the acetate and methanol concentration in the fluids increased while the δ(13)C(acetate), H(2) and CO(2) concentrations decreased, indicating the occurrence of homo-acetogenesis. 16S rRNA genes of homo-acetogenic spore-forming bacteria related to the genus Sporomusa were consistently detected from the sandstone after the reactor experiment. …”
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    Biological CO(2) conversion to acetate in subsurface coal-sand formation using a high-pressure reactor system
  14. 1014
    “….-1203G > A, frequency = 0.67), to be associated with plasma haptoglobin levels (p = 8.5 × 10(−6)). The Homo-Var:(AA) is associated with high plasma haptoglobin while the reference Homo-Ref:(GG) is associated with hypo-haptoglobinemia (p = 2.3 × 10(−6)). …”
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    Low plasma haptoglobin is a risk factor for life-threatening childhood severe malarial anemia and not an exclusive consequence of hemolysis
  15. 1015
    por Alqurashy, Bakhet A.
    Publicado 2019
    “…The HOMO levels of PP(EH)DT‐DPP(ODo) and PP(EH)DT‐DPP(EH) were found to be at −5.27 and −5.38 eV, respectively. …”
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    Preparation and Physical Characterization of Pyrene and Pyrrolo[3,4‐c]pyrrole‐1,4‐dione‐Based Copolymers
  16. 1016
    “…We apply this scoring system to a sample of Plio-Pleistocene hominin mandibular molars of Paranthropus robustus, Paranthropus boisei, Australopithecus afarensis, Australopithecus africanus, Homo sp., Homo habilis and Homo erectus from Africa and Asia (n = 132). …”
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    Accessory cusp expression at the enamel-dentine junction of hominin mandibular molars
  17. 1017
    “…Here we show that such photoinduced charge transfer processes within homo- and hetero-rotaxanes can be controlled through organisation of the components of the mechanically interlocked molecules, introducing alternative pathways for electron donation. …”
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    Selective photoinduced charge separation in perylenediimide-pillar[5]arene rotaxanes
  18. 1018
    “…Here, we present the first crystal structure of a homodimeric CP from the malaria parasite and compare the homo- and heterodimeric CP structures in detail. …”
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    Structure and function of an atypical homodimeric actin capping protein from the malaria parasite
  19. 1019
    “…RESULTS: Tested on three homodimer test datasets (Homo_std dataset, DeepHomo dataset and CASP-CAPRI dataset), the precision of DRCon for top L/5 interchain contact predictions (L: length of monomer in a homodimer) is 43.46%, 47.10% and 33.50% respectively at 6 Å contact threshold, which is substantially better than DeepHomo and DNCON2_inter and similar to Glinter. …”
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    A deep dilated convolutional residual network for predicting interchain contacts of protein homodimers
  20. 1020
    “…At a median follow-up of 36 months, DFS rates were 81.2% for the Hetero group and 96.5% for the Homo group (p = 0.041; adjusted HR, 2.95; 95% CI, 1.04–8.37). …”
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    Association of Molecular Biomarker Heterogeneity With Treatment Pattern and Disease Outcomes in Multifocal or Multicentric Breast Cancer
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