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  1. 3701
    “…We successfully tested our approach by improving the genome sequences of Homo sapiens, Trypanosoma brucei, and Leptosphaeria spp., and by generating four novel Plasmodium falciparum assemblies from field samples. …”
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    From contigs towards chromosomes: automatic improvement of long read assemblies (ILRA)
  2. 3702
    “…Cleavage cannot initiate without the protease formed by the homo-dimerization of domains linked to Gag. However, only 5% of the Gag polyproteins, termed Gag-Pol, carry this protease domain, and they are embedded within the structured lattice. …”
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    Structure of the HIV immature lattice allows for essential lattice remodeling within budded virions
  3. 3703
    “…Protein nanocages are highly ordered nanometer scale architectures, which are typically formed by homo- or hetero-self-assembly of multiple monomers into symmetric structures of different size and shape. …”
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    Manufacturing of non-viral protein nanocages for biotechnological and biomedical applications
  4. 3704
    “…In addition to the pavement of fine cracks, the ZnO interface layer could also function as a hole-blocking layer due to its larger highest occupied molecular orbital (HOMO) energy level. Consequently, the PCE was improved to 14.62% by inserting a 20 nm thick ZnO interface layer in the PSCs.…”
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    Investigation of the Performance of Perovskite Solar Cells with ZnO-Covered PC(61)BM Electron Transport Layer
  5. 3705
    “…The effect of the solvent on different molecular characteristics was investigated theoretically. MEP and HOMO-LUMO analysis were carried out and barrier heights and bioactivity scores were determined. …”
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    Experimental IR, Raman, and UV-Vis Spectra DFT Structural and Conformational Studies: Bioactivity and Solvent Effect on Molecular Properties of Methyl-Eugenol
  6. 3706
    “…Findings showed that the HOMO–LUMO energy gap in TCAH8 (3.595 eV) was found to be lower than the TCAH1–TCAH7 (4.123–3.932 eV) with a large red shift which leads to a substantial NLO response. …”
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    Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective
  7. 3707
    “…Here, we determined crystal structures of TRPT1s in complex with NAD(+) from Homo sapiens, Mus musculus and Saccharomyces cerevisiae. …”
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    Structural and biochemical insights into the molecular mechanism of TRPT1 for nucleic acid ADP-ribosylation
  8. 3708
    “…This reaction converts almost all enal substrate to a Thiol-click Intermediate, significantly reducing aromatic thiol substrates concentration and suppressing the homo-coupling reaction of enals. Another factor is an in situ release of enal substrate from the Thiol-click Intermediate for the desired reaction to proceed effectively. …”
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    NHC-catalyzed enantioselective access to β-cyano carboxylic esters via in situ substrate alternation and release
  9. 3709
    “…These macrocycles show a paratropic ring currents, an ill-defined Soret band, a red-shifted weak absorption tail, and a small HOMO-LUMO gap. NBS bromination of the bis Pd-complex give its mono- and dibromides regioselectively, which are effectively used to synthesize a [24]hexaphyrin dimer and a Ni(II) porphyrin-[24]hexaphyrin-Ni(II) porphyrin triad, respectively.…”
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    Doubly N-confused and ring-contracted [24]hexaphyrin Pd-complexes as stable antiaromatic N-confused expanded porphyrins
  10. 3710
    “…For these C(60)/oligothiophene complexes, we find several CT states in a narrow energy range in which charge transfer from the thiophene HOMO level to several closely spaced C(60) acceptor levels yields an EA signal around 10% of the signal from oligothiophene.…”
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    Spectroscopic Identification of the Charge Transfer State in Thiophene/Fullerene Heterojunctions: Electroabsorption Spectroscopy from GW/BSE Calculations
  11. 3711
    “…The data reveals the close correlation between the magnitude of the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the excitation energy of the lowest singlet excited state energies quantitatively. …”
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    Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules
  12. 3712
    “…Stone tool assemblages produced by Paranthropus aethiopicus and/or a species of early Homo from ~ 2.3 Ma, reflect their ability to deal with the raw material scarce environment of the Lower Omo Valley. …”
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    Long-term behavioral adaptation of Oldowan toolmakers to resource-constrained environments at 2.3 Ma in the Lower Omo Valley (Ethiopia)
  13. 3713
    “…In this view, the complete description of electronic and biological features of (1) is enhanced by determination of the highest occupied molecular orbital (HOMO)/least unoccupied molecular orbital (LUMO) energy, electronic density, ionization potential, electron affinity, etc. …”
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    Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity
  14. 3714
    “…It is found that the strong intramolecular charge transfer (ICT) effect enables the effective separation of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of DPAC-PyPF(6) and DPAC-D-PyPF(6), which is conducive to the generation of ROS. …”
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    Modulating the Luminescence, Photosensitizing Properties, and Mitochondria-Targeting Ability of D-π-A-Structured Dihydrodibenzo[a,c]phenazines
  15. 3715
    “…Investigating the complete human genome reference with Ambigram suggests that the BFB mechanism may be involved in two genome reorganizations of Homo Sapiens during evolution. Moreover, Ambigram discovers the signals of recurrent foldback inversions and complex BFBs in whole genome data from the 1000 genome project, and congenital heart diseases, respectively.…”
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    Deciphering complex breakage-fusion-bridge genome rearrangements with Ambigram
  16. 3716
    “…It is shown that the magnitude of the third-order auto term of a single homo- or heteronuclear coupled spin pair is important and leads to significant line broadening under FSLG decoupling. …”
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    Origin of the residual line width under frequency-switched Lee–Goldburg decoupling in MAS solid-state NMR
  17. 3717
    “…The energy of the highest occupied molecular orbital (HOMO) revealed that both compounds possess good electron donation capacities. …”
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    Synthesis, DFT Study, and In Vitro Evaluation of Antioxidant Properties and Cytotoxic and Cytoprotective Effects of New Hydrazones on SH-SY5Y Neuroblastoma Cell Lines
  18. 3718
    “…The study also revealed that the energy gap between the highest occupied molecular orbital (HOMO) of DMF and the lowest unoccupied molecular orbital (SOMO) of the Ziegler–Natta (ZN) catalyst is energetically favorable, with a value of approximately 0.311 eV.…”
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    Dimethylformamide Impurities as Propylene Polymerization Inhibitor
  19. 3719
    “…Sabre-toothed felids have been proposed to facilitate the expansion of early Homo out of Africa into Europe 1.4–0.8 Ma by creating a niche for scavengers in Eurasia as the carcasses abandoned by these felids still contained abundant edible resources. …”
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    Computer simulation of scavenging by hominins and giant hyenas in the late Early Pleistocene
  20. 3720
    “…The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311+G(2d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was used to determine the energy gap and the Natural Bond Orbital (NBO) analysis was done to study donor–acceptor interconnections.…”
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    Synthesis, crystal structure, Hirshfeld surface analysis, DFT and NBO study of ethyl 1-(4-fluoro­phen­yl)-4-[(4-fluoro­phen­yl)amino]-2,6-diphenyl-1,2,5,6-tetra­hydro­pyridine-3-carboxyl­ate
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