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  1. 2821
    “…DFT calculation of the reaction energy of elementary steps and the eigenvalues of the highest occupied molecular orbital (HOMO) of the radical intermediates confirms that the (1H(+)) 1e(−) oxidation is the energetically favorable pathway. …”
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    Electrochemical oxidation of resorcinol: mechanistic insights from experimental and computational studies
  2. 2822
    “…Besides, we provide theoretical modeling of the HOMO–LUMO orbitals and the vertical absorption and emission energies using time-dependent density functional theory (TDDFT) as well as the polarizable continuum model (PCM) to include the solvent contribution to the absorption and emission energies. …”
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    Thermal and solvatochromic effects on the emission properties of a thienyl-based dansyl derivative
  3. 2823
    “…Three triphenylamine derivatives containing ferrocenyl groups (JW6, JW7 and JW8) were synthesized by facile syntheses. Their HOMO levels match the valence band energy of CH(3)NH(3)PbI(3). …”
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    New ferrocenyl-containing organic hole-transporting materials for perovskite solar cells in regular (n-i-p) and inverted (p-i-n) architectures
  4. 2824
    “…Interactions between AEMs and the metallic surface was further studied using DFT and MD simulations that give several computational parameters such as I, A, E(HOMO), E(LUMO), ΔE, δ, χ, ρ, σ, η, ΔN and E(ads). …”
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    Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies
  5. 2825
    “…Finally, a detailed map of the photocatalytic degradation mechanisms was proposed, reporting also the calculation of Porph rings' Highest Occupied Molecular Orbital (HOMO) and Lowest Occupied Molecular Orbital (LUMO) energy level values.…”
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    Hybrid nickel-free graphene/porphyrin rings for photodegradation of emerging pollutants in water
  6. 2826
    “…Molecular modelling experiments show that nickel and palladium complexes have lower HOMO–LUMO gaps and high global descriptors, an indication of a highly electrophilic metal centre. …”
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    Effects of electrochemical properties of ferrocenylpyrazolylnickel(ii) and palladium(ii) compounds on their catalytic activities in ethylene oligomerisation reactions
  7. 2827
    por Liu, Yusheng, Lyu, Yihan, Wang, Hongmei
    Publicado 2022
    “…TRPs often form functional homo- or heterotetramers that act as cation channels to flow Na(+) and Ca(2+), change membrane potential and [Ca(2+)](i) (cytosolic [Ca(2+)]), and change protein expression levels, channel attributes, and regulatory factors. …”
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    TRP Channels as Molecular Targets to Relieve Endocrine-Related Diseases
  8. 2828
    “…The photoredox version of this transformation has been accomplished using different organic dyes or photoactive metal complexes in the presence of sacrificial donors such as tertiary amines or Hantzsch's ester. Normally, the homo-coupling of such reactive ketyl radicals is neither diastereo- nor enantio-selective. …”
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    Diastereoselective and enantioselective photoredox pinacol coupling promoted by titanium complexes with a red-absorbing organic dye
  9. 2829
    “…In recent years, with the development of next-generation genome sequencing technology and genetic engineering methods, the production and utilization of various homo-/heterologous-proteins and natural products in Aspergillus species have been well studied. …”
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    CRISPR/Cas9-Based Genome Editing and Its Application in Aspergillus Species
  10. 2830
    “…Here, we show that mutagenesis of residues exclusively located at flexible regions distal to the active site of Homo sapiens kynureninase (HsKYNase) resulted in the isolation of a variant (BF-HsKYNase) in which the rate of the chemical step toward kynurenine was increased by 45-fold. …”
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    Leveraging intrinsic flexibility to engineer enhanced enzyme catalytic activity
  11. 2831
    por Wu, Chi-Chi, Li, Elise Y., Chou, Pi-Tai
    Publicado 2022
    “…If CT is dominant and creates large spatial separation between HOMO and LUMO density distributions, the reorganization energy is effectively increased due to the large electron density variation between S(0) and S(1) states. …”
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    Reducing the internal reorganization energy via symmetry controlled π-electron delocalization
  12. 2832
    “…Computational calculations of the HOMO-LUMO orbitals indicate high absorbance and emission values of the molecules, and gap values represent the bathochromic effect and the electronic efficiency of the compounds. …”
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    Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1′-(2′-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives
  13. 2833
    “…We demonstrate that Kvβ subtypes form homo- and heterotetramers with similar affinities. …”
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    Oligomerization and Spatial Distribution of Kvβ1.1 and Kvβ2.1 Regulatory Subunits
  14. 2834
    “…Interestingly, the mixed derivative containing pyrenic units with different spacing from the isomannide scaffold showed an oppositely signed excimer band with respect to the homo‐substituted derivatives.…”
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    Tunable Excimer Circularly Polarized Luminescence in Isohexide Derivatives from Renewable Resources
  15. 2835
    por Carlberg, Carsten
    Publicado 2022
    “…When, some 400 million years ago, species left the ocean and were exposed to gravitation, vitamin D endocrinology took over the additional role as a major regulator of calcium homeostasis, being important for a stable skeleton. Homo sapiens evolved approximately 300,000 years ago in East Africa and had adapted vitamin D endocrinology to the intensive exposure of the equatorial sun. …”
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    Vitamin D in the Context of Evolution
  16. 2836
    “…For design of binding to symmetric ligands, protein homo-oligomers with matching symmetry are advantageous as each protein subunit can make identical interactions with the ligand. …”
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    De novo design of protein homodimers containing tunable symmetric protein pockets
  17. 2837
    por Li, Yu, Xu, Wenqiang, Lai, Jiayu, Qiang, Sheng
    Publicado 2022
    “…From the point of view of quantum chemistry, the smaller the HOMO value and the energy gap value, the better the adsorption of corrosion inhibitor on the surface of carbon steel. …”
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    Inhibition Effect and Mechanism Explanation of Perilla Seed Extract as a Green Corrosion Inhibitor on Q235 Carbon Steel
  18. 2838
    “…The predicted protein sequence of MoDHX35 had typical DEAH-box domains, showed 47% identity to DHX35 in Homo species, but had no orthologs in Saccharomyces cerevisiae. …”
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    MoDHX35, a DEAH-Box Protein, Is Required for Appressoria Formation and Full Virulence of the Rice Blast Fungus, Magnaporthe oryzae
  19. 2839
    “…Almitrine showed interactions with the Na(+)/K(+) ATPase transporter for Homo sapiens and Mus musculus, indicating a possible mechanism of action of this compound.…”
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    Drug Repurposing Based on Protozoan Proteome: In Vitro Evaluation of In Silico Screened Compounds against Toxoplasma gondii
  20. 2840
    “…Non-bonding orbitals (lone pair) are observed in the HOMO, whereas the LUMO is formed from purely antibonding orbitals. …”
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    A DFT study of Se(n)Te(n) clusters
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