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  1. 2341
    por Vidhya, V., Austine, A., Arivazhagan, M.
    Publicado 2019
    “…Energy gap of the molecule is evaluated using frontier molecular orbital energies (HOMO-LUMO). The frontier energy gap value reveals the chemical reactivity and intermolecular charge transfer occur within the molecule. …”
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    Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide
  2. 2342
    “…Theoretical computations indicate that an aromatic molecule is encapsulated in the cleft of the D-B-A array; quadrupole-quadrupole interaction between the guest molecule and the C(4)H(2)S bridge evokes a charge redistribution, which increases the HOMO-LUMO energy gap, intervening in the through-bond electron transfer. …”
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    Mediation of Electron Transfer by Quadrupolar Interactions: The Constitutional, Electronic, and Energetic Complementarities in Supramolecular Chemistry
  3. 2343
    “…Furthermore, we demonstrated through reduction/alkylation of the crude venom that four PSDTXs were homo- and heterodimeric. Thus, we provide the first insights into the defensive venom composition of the ant genus Tetraponera indicative of a streamlined peptidome.…”
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    The Peptide Venom Composition of the Fierce Stinging Ant Tetraponera aethiops (Formicidae: Pseudomyrmecinae)
  4. 2344
    “…An estimated optical band gap of 1.69 eV with HOMO and LUMO levels of −5.29 eV and −3.60 eV, respectively, as well as a high thermal stability up to 398 °C were characterized for the synthesized polymer. …”
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    Facile Synthesis of Triphenylamine Based Hyperbranched Polymer for Organic Field Effect Transistors
  5. 2345
    “…As a result, a model with only four descriptors (HOMO, softness, AC1RABAMBID, and TS1KFABMID) was found to be robust enough for prediction of the antileukemia activity of the compounds studied in this work, with an R(2) of 0.899 and Q(2) of 0.730. …”
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    Modeling the Antileukemia Activity of Ellipticine-Related Compounds: QSAR and Molecular Docking Study
  6. 2346
    “…In order to improve understanding of the roles of GlgA in chlamydial pathogenesis, four proteins that interact with GlgA, Homo sapiens CXXC finger protein 1, prohibitin (PHB), gelsolin-like actin-capping protein and apolipoprotein A-I binding protein were identified using yeast two-hybrid assays. …”
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    Identification of HeLa cell proteins that interact with Chlamydia trachomatis glycogen synthase using yeast two-hybrid assays
  7. 2347
    “…In this article, we tried to elaborate recent findings of Cryo-EM (cryogenic-electron microscopy) based structural information of TRPC 4 and 5 channels and domain-specific functions of the channel, such as G-protein mediated activation mechanism, extracellular modification of the channel, homo/hetero-tetramerization, and pharmacological gating mechanisms.…”
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    Structure–Function Relationship and Physiological Roles of Transient Receptor Potential Canonical (TRPC) 4 and 5 Channels
  8. 2348
    “…The heterocyclic Ru (II) complex was synthesized for the first time and characterized by (1)H NMR, (13)C NMR, MALDI-TOF mass spectrometry and elemental analysis. The HOMO and LUMO energies of the Ru (II) complex are calculated from cyclic voltammetry data. …”
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    Organic-Inorganic Hybrid Materials for Room Temperature Light-Activated Sub-ppm NO Detection
  9. 2349
    por Sathya, A., Prabhu, T., Ramalingam, S.
    Publicado 2020
    “…The stimulation of chemical mechanism for antibiotic activity was addressed by suitable evidence and further improvement for enhancing activity was made. The electronic HOMO and LUMO interaction over different molecular entities are discussed to expose accompany of drug mechanical transitions. …”
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    Structural, biological and pharmaceutical importance of antibiotic agent chloramphenicol
  10. 2350
    “…This is close to the theoretical expectation of homo/heterozygous distribution at low sequencing coverage when the males are factually heterozygous. …”
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    Identification of male heterogametic sex‐determining regions on the Atlantic herring Clupea harengus genome
  11. 2351
    por Liu, L., Gronenborn, A.M.
    Publicado 2012
    “…Among thousands of homo-oligomeric protein structures, there is a small but growing subset of ‘domain-swapped’ proteins. …”
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    3.8 Protein and Nucleic Acid Folding: Domain Swapping in Proteins
  12. 2352
    “…Instead, we have successfully traced reactivity trends to the canonical orbital‐interaction mechanism and the resulting nucleophile–substrate interaction energy. The HOMO–LUMO orbital interactions set the trend in both S(N)2@C and S(N)2@Si reactions. …”
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    Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses
  13. 2353
    “…By introducing fluorine atoms on the thienyl substituent of the central benzodithiophene unit, DRTB-FT shows a low-lying highest occupied molecular orbital (HOMO) energy level of −5.64 eV. Blending with an A-D-A type acceptor F-2Cl, DRTB-FT based ASM-OSCs gave a power conversion efficiency (PCE) of 7.66% with a high open-circuit voltage (V(oc)) of 1.070 V and a low energy loss of 0.47 eV. …”
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    All-Small-Molecule Organic Solar Cells Based on a Fluorinated Small Molecule Donor With High Open-Circuit Voltage of 1.07 V
  14. 2354
    “…The three‐fold HOMO‐LUMO gap oscillation, typical of finite length armchair carbon nanotubes (CNT), has a major effect on the magnetic response of ultrashort, single‐end‐capped [5,5] carbon nanotubes to a perturbing magnetic field parallel to the main symmetry axis. …”
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    Reversal of Clar's Aromatic‐Sextet Rule in Ultrashort Single‐End‐Capped [5,5] Carbon Nanotubes
  15. 2355
    “…Could any prehistoric Homo ever have imagined they would one day be exhumed and their remains laid out in cases as the centrepiece of a museum exhibit? …”
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    Owning humankind: fossils, humans and archaeological remains
  16. 2356
    “…According to the Cooperative Breeding Hypothesis, apes with the life-history attributes of those in the line leading to the genus Homo could not have evolved unless male and female allomothers had begun to help mothers care for and provision offspring. …”
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    The emergence of emotionally modern humans: implications for language and learning
  17. 2357
    “…Previous studies have revealed that HAS can form homo-oligomeric complexes, and this oligomerization appears to be evolutionarily conserved among prokaryotes and eukaryotes and is shown to be essential for the biological function of eukaryotic HAS. …”
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    Isolated Heme A Synthase from Aquifex aeolicus Is a Trimer
  18. 2358
    “…The density functional theory (DFT) optimized structure at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure, and the HOMO–LUMO energy gap is provided. The crystal studied was refined as an inversion twin.…”
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    Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methyl­phen­yl)imino]­meth­yl}phenol
  19. 2359
    “…The density functional theory (DFT) optimized structure at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure and the HOMO–LUMO energy gap is provided.…”
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    Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-2-{[(3-chloro-4-methyl­phen­yl)imino]­meth­yl}-4-methyl­phenol
  20. 2360
    “…By systematically generating chimeric proteins that consist of EMRE-independent Dictyostelium discoideum MCU and Homo sapiens MCU (HsMCU), we converged on a stretch of 10 amino acids in D. discoideum MCU that can be transplanted to HsMCU to render it EMRE independent. …”
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    Evolutionary divergence reveals the molecular basis of EMRE dependence of the human MCU
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