“…The antioxidant properties of ursolic acid and its complex with Cu were discussed on the basis of energy of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and values of chemical reactivity parameters. …”
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“…The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies of the polyoxometalate (POM) and BTD-4,7-ImH precursors, estimated through UV–vis absorption spectroscopy and cyclic voltammetry, indicate that electron transfer from the BTD cations to the POM may occur in the excited state.…”
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“…The close phylogenetic relationship between chimpanzees and humans suggests that these traits were present in the last common ancestor of Pan and Homo (LCA(PH)). However, findings emerging from studies of our other closest living relative, the bonobo (Pan paniscus), indicate that either bonobos are derived in these respects, or the many similarities between chimpanzees and humans evolved convergently. …”
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“…Theoretical studies indicate that the highest occupied molecular orbital (HOMO) of TipPBB2 localizes at the Tip group, in contrast to its borafluorene derivatives, wherein the HOMOs are localized on the borafluorene cores.…”
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“…We perform scanning tunneling spectroscopy on a rich variety of the product structures obtained in these experiments, providing key insights into the strong dependence of their HOMO–LUMO gaps on the nature of the intramolecular coupling. …”
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“…Our results demonstrate that homo- and heteromer formation have the potential to drive neofunctionalization in diverse classes of enzymes, signaling, and structural proteins.…”
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“…A total of 36 proteins were successfully identified by MS and homology database searching against the Homo sapiens subset of the Swiss-Prot database. Identified proteins were grouped into different clusters according to their abundance patterns. …”
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“…Fungal keratitis is a common disease in certain parts of the world and affects several species, including equids, camelids, and homo sapiens, leading to blindness or loss of the eye if the infection is not adequately controlled. …”
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“…Also to calculate the HOMO and LUMO energies, DFT calculations were carried out.…”
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“…Molecular structure calculations yielded several parameters, including the magnitude and direction of the dipole moment, polarizability (α), first hyperpolarizability (β), and highest-occupied/lowest-unoccupied molecular orbital (HOMO-LUMO) energies. These parameters can help predict electronic properties of the nematic phase and the polymer network and assess their predisposition for application in electrooptical devices. …”
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“…Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6–311++G (d,p) level of theory. The HOMO-LUMO, MEP, and Fukui function analysis has been used to elucidate the information regarding charge transfer within the molecule. …”
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“…The direct attachment of the carboxylic acid functions and their linkers to the porphyrazine core produces stronger perturbation on the electronic properties of the macrocycle, with respect to their connection through fused benzene or pyrazine rings in TT112 and 14, respectively. The HOMO and LUMO energies of the Pzs, which were estimated with DFT calculations, show little variation within the series, except upon introduction of the cyanovinyl spacer, which produces a decrease in both frontier orbital energetic levels. …”
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“…Two potato cultivars, Hópehely (HP) and White Lady (WL), were homo- and hetero-grafted, and the effects of grafting were investigated in comparison to non-grafted controls. …”
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“…Genome sequencing and comparison of somatic cells (diploid) of the four shrimp species and a single sperm cell (haploid) of Litopenaeus vannamei identified a common bimodal distribution of K-mer depths, suggesting either high heterozygosity or abundant homo-duplicated sequences present in their genomes. …”
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“…Time-dependent density functional theory (TD-DFT) calculations at the B3LYP-6311G level of theory have been performed to verify that the highest occupied molecular orbital (HOMO) was located on carboxylic acid and that the lowest occupied molecular orbital (LUMO) was on the nucleobase. …”
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“…We regioselectively synthesised and systematically studied parallel, antiparallel and N- to C-terminal cyclized homo- and heterodimer constructs of VP, OT and dVDAVP (1-deamino-4-valine-8-d-arginine-VP). …”
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“…Obviously, electronic parameters such as highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO), ionization potential (IP), electronic affinity (EA) and the energy band gap (Eg) were computed in order to elucidate the intramolecular charge transport and to establish the energetic diagrams of the PVK-F8T2 copolymer for different states. …”
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“…For length-complementary homo-oligomers, duplex formation in toluene is characterized by an increase in stability of an order of magnitude for every base-pair added to the chain. …”
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“…The versatility of this method is demonstrated by grafting different homo‐, block‐, and multicomponent polymer brushes by using the same activation system and reaction conditions, the polymerization process can be precisely controlled to yield uniform polymers and show high chain‐end functionality which is exemplified by in situ tetra‐copolymerization. …”
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“…The [6]DBP[4]Ph‐hoops contain six antiaromatic DBP units and four bridging phenylene groups. The small HOMO–LUMO gap and ambipolar electrochemical character of the DBP units is reflected in the optoelectronic properties of the hoop. …”
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