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  1. 2081
    “…Moreover, designing conjugated polymers for photovoltaic applications and optimizations of highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy levels are discussed. …”
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    Conducting Polymers for Optoelectronic Devices and Organic Solar Cells: A Review
  2. 2082
    “…Calculations indicate that the reaction starts with the Rh‐catalyzed stepwise homo Diels–Alder cyclisation of NBD into its exo‐cis‐endo dimer. …”
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    Two‐Step Synthesis of Heptacyclo[6.6.0.0(2,6).0(3,13).0(4,11).0(5,9).0(10,14)] tetradecane from Norbornadiene: Mechanism of the Cage Assembly and Post‐synthetic Functionalization
  3. 2083
    “…The optimized structure calculated using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 3.8918 eV.…”
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    Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di­hydro­quinoxalin-2-one
  4. 2084
    “…For studied compounds, the resulted values of E(LUMO), E(HOMO), energy gap (∆E), dipole moment (μ), electronic hardness (η), global softness (σ), electrophilic index (ω), and the electronic potential map are in concordance with the experimental data results regarding their corrosion inhibition behavior and adsorption on the metal surface.…”
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    Combined Experimental and Theoretical Insights into the Corrosion Inhibition Activity on Carbon Steel Iron of Phosphonic Acids
  5. 2085
    “…Density of State (DOS) calculation shows that the HOMO-LUMO gap of the Ag cluster-IL composite is significantly lesser than that of the IL alone.…”
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    Experimental and DFT calculation study of interaction between silver nanoparticle and 1-butyl-3-methyl imidazolium tetrafluoroborate ionic liquid
  6. 2086
    “…Soluble heterocomplexes consisting of sodium hydride in combination with trialkylaluminum derivatives have been used as anionic initiating systems at 100 °C in toluene for convenient homo-, co- and ter-polymerization of myrcene with styrene and isoprene. …”
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    Sustainable Myrcene-Based Elastomers via a Convenient Anionic Polymerization
  7. 2087
    “…As an emblematic case, the nucleophilic character of a π-extended enolate-type chain system may be relayed from the legitimate α-site to the vinylogous γ, ε, ..., ω remote carbon sites along the chain, provided that suitable HOMO-raising strategies are adopted to transform the unsaturated pronucleophilic precursors into the reactive polyenolate species. …”
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    New Developments of the Principle of Vinylogy as Applied to π-Extended Enolate-Type Donor Systems
  8. 2088
    por Brown, Jeffrey G.
    Publicado 2021
    “…Human straight-legged bipedalism represents one of the earliest events in the evolutionary split between humans (Homo spp.) and chimpanzees (Pan spp.), although its selective basis is a mystery. …”
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    Ticks, Hair Loss, and Non-Clinging Babies: A Novel Tick-Based Hypothesis for the Evolutionary Divergence of Humans and Chimpanzees
  9. 2089
    “…Experimental and computational investigations reveal that the highest occupied molecular orbital (HOMO) level of TPA-AZO is deeper than that of spiro-OMeTAD, and optimally matches with the conduction band of the perovskite light absorber. …”
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    Molecularly engineered hole-transport material for low-cost perovskite solar cells
  10. 2090
    “…Holes migrate through strongly coupled HOMO orbitals localized on the tetrathiafulvalene cores of the columnar stacks of the MOF, whereas electrons are less easily transferred through the spiral staircase arrangement of phenyl substituents of the MOF. …”
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    A conductive metal–organic framework photoanode
  11. 2091
    “…In addition, the electron-rich sulfur atoms also raise the energies of both the HOMO and LUMO in MC4-S, but the overall optical and electronic energy gaps are close to that of the CPTP-M. …”
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    A cyclopenta-fused dibenzo[b,d]thiophene-co-phenanthrene macrocyclic tetraradicaloid
  12. 2092
    “…The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 5.0452 eV.…”
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    Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methyl­phen­yl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
  13. 2093
    “…They exhibited deep LUMO levels of about −3.22 eV and HOMO levels above −5.80 eV. The optical investigations were carried out in the solutions (polar and non-polar) and in films and blends with PVK:PBD. …”
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    New Acceptor–Donor–Acceptor Systems Based on Bis-(Imino-1,8-Naphthalimide)
  14. 2094
    por Park, Hye-Seon, Hong, Chang-Kook
    Publicado 2021
    “…Based on our findings, SC formed easily when PDLA content was increased, and acts as nucleation sites. Both SC and homo crystals (HC) were observed in the PLLA/PDLA blends. …”
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    Relationship between the Stereocomplex Crystallization Behavior and Mechanical Properties of PLLA/PDLA Blends
  15. 2095
    “…The reactivity of metal complexes in relation to ligand alone was estimated on the basis of calculated energy of HOMO and LUMO orbitals. The aromaticity of the imidazole ring in dacarbazine and the complexes were compared (on the basis of calculated geometric indices of aromaticity). …”
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    Synthesis, Spectroscopic, and Theoretical Study of Copper and Cobalt Complexes with Dacarbazine
  16. 2096
    “…A section is devoted to formation of particles by self-assembly of homo- and copolymer-bearing functional groups. Special attention is focused on modification of the primary functional groups introduced during particle preparation, including introduction of ligands promoting anchorage of particles onto the chosen living cell types by interactions with specific receptors present in cell membranes. …”
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    Functionalized Particles Designed for Targeted Delivery
  17. 2097
    “…Cyclic voltammograms and DFT calculations identify them as electron‐rich dyes and show a narrowing of the electrochemically determined HOMO–LUMO gap and lower oxidation potentials for the higher homologues.…”
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    Access to Functionalized Pyrenes, Peropyrenes, Terropyrenes, and Quarterropyrenes via Reductive Aromatization
  18. 2098
    “…These proteins containing bHLH domain usually act as homo- or heterodimers to regulate the expression of their target genes, which are involved in many physiological processes and have a broad range of functions in biosynthesis, metabolism and transduction of plant hormones. …”
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    Basic Helix-Loop-Helix (bHLH) Transcription Factors Regulate a Wide Range of Functions in Arabidopsis
  19. 2099
    “…The optimized structure calculated using density functional theory at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 4.0319 eV.…”
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    Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-di­hydro­quinoline-4-carboxyl­ate
  20. 2100
    “…More recently, advances in human genetics, particularly in the field of ancient DNA, have shed new light on the question of whether or not Homo sapiens interbred with other hominin groups. …”
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    Inferring archaic introgression from hominin genetic data
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