“…The Density of States (DOS) showed that oxygen doping resulted in a higher photoactivity due to the stronger localization and delocalization of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). …”
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“…While this community mechanism can function alongside homo economicus in win–win situations, it can be further activated with social preferences for altruism and reciprocity and with norms or worldviews that encourage cooperation. …”
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“…The peroxide [V(O)(3)(DMA)](+) species exhibits better oxidative activity than the initial [V(O)(2)(DMA)(2)](+) species, which originates from its narrower HOMO–LUMO gap. The counteranion Cl(−) exerts promotive effect on the aerobic oxidation of HMF to DFF catalyzed by [V(O)(2)(DMA)(2)](+) species.…”
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“…The bonding analysis reveals that CO adsorbs on pristine ZnO(101̄0) via the sole σ-dative donation between the CO HOMO 5σ and the empty states of the Zn cation while π-back donation from filled states of Zn or Al cations to the CO 2π* LUMO is facilitated on the Al-doped surfaces. …”
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“…This work addresses the importance of reaction rate and mechanism in favoring the formation of co-polymers rather than homo-polymer crosslinking or self-decomposition in polymer blend modification via reactive extrusion design.…”
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“…Cationic VII and anionic VIII were also obtained via an alternate route using epoxide IX derived from 3,4-bis[tert-butyldimethylsilyloxy]allylbenzene. Monomer IX was homo- as well as copolymerized with IV using Lewis acid initiator/catalyst system to obtain homopolymer X and copolymer X1. …”
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“…Combining the frontier molecular orbital (MO) investigations, we infer that the charge transfer phenomenon (from HOMO to LUMO) around hydrogen bonding moieties reveals the tendency of ESIPT reaction. …”
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“…A novel electron deficient building block [2,2′-bithiophene]-4,4′-dicarboxamide (BTDCA) was designed to lower the highest occupied molecular orbital (HOMO) energy level of polythiophenes in order to achieve a higher open circuit voltage (V(oc)) and thus a higher power conversion efficiency in polymer solar cells (PSCs). …”
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“…Using two anti–SARS-CoV-2 Nbs with viral neutralization ability, we created Nb homo- and heterodimers with improved properties compared with conventionally linked Nb homodimers, which, in the case of our tetrazine-conjugated trimer, translated into enhanced viral neutralization. …”
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“…The frontier molecular orbitals (HOMO and LUMO) of procaine and DNA bases have been calculated by DFT method and the chemical potential (μ), chemical hardness (η) and fraction number of electrons (ΔN) from procaine to DNA bases were evaluated, which have shown that procaine acts as an electron donor to the DNA bases. …”
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“…Among the resulting nanocomposites, the 0.1 wt% CNC-loaded system shows the highest tensile strength of 65.9 MPa, similar to that of nylon 6, as a representative engineering polymer as well as 2 fold elongation at break compared with Homo PBS. The in situ polymerized CNC-loaded PBS nanocomposites are expected to be a 100% biomass material for a virtuous cycle of biorefinery. …”
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“…Different chiral diamine units, including cyclohexanediamines and diphenylethanediamines were readily incorporated by both homo and hetero [1 + 1] macrocyclic condensation of bisamine and bisisothiocyanate fragments. …”
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“…Two of the best scoring common ligands ZINC000014762512 and ZINC000011865192 for PhcA and PhcR were further analyzed utilizing orbital energies such as HOMO and LUMO, followed by molecular dynamics simulations of the complexes for 100 ns to determine the ligands binding stability. …”
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“…Hydroxyl-terminated trialkoxysilane was used as a monomer for homo-condensation. It was obtained by reaction of 3-aminopropyl trialkoxysilane (APTES) with ethylene carbonate (EC). …”
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“…They assemble from seven distinct subunit isoforms as either homo- or heteromeric complexes and contain three extracellularly located binding sites for ATP. …”
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“…The three isoenzymes of iodothyronine deiodinases (DIO1-3) are membrane-anchored homo-dimeric selenoproteins which share the thioredoxin-fold structure. …”
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“…The video recordings of many homo- and hetero-metallic dimers are carried out by combining scanning transmission electron microscopy (STEM) with elemental identification based on the Z-contrast principle. …”
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“…These data were compared to similar characterizations performed on two Homo sapiens GABA-A receptors (α(2)β(2)γ(2) and α(2)β(2)γ(2)). …”
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“…To examine the nature of the charge transfer mechanism of Quercitrin, the HOMO-LUMO energy gap is computed. The anti-cancer activity of Quercitrin has been explored using molecular docking study that are used to estimate how the ligand interacts with protein, specifically to identify the best-fit orientation of the ligand, its binding mode, and intermolecular interactions of amino acid residues in the binding region of B-RAF kinase protein. …”
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“…To explain the passage of a peptide through a membrane bilayer, a method for preparing a membrane phospholipid bilayer was proposed, and 656 steered molecular dynamics calculations were carried out for pulling 7 amyloidogenic peptides with antimicrobial potential, and monopeptides (homo-repeats consisting of 10 residues of the same amino acid: Poly (Ala), Poly (Leu), Poly (Met), Poly (Arg), and Poly (Glu)) with various sequences through the membrane. …”
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