“…The molecules were optimized on the same basis set and their minimum stable energy was calculated. The HOMO-LUMO energies were calculated to establish the kinetic stability and chemical reactivity of the chosen compounds. …”
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“…In addition, we will highlight the increasing importance of multivalent weak homo- and heteromolecular interactions in LLPS-mediated heterochromatin compartmentalization in the complex environment inside living cells.…”
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“…The N@ACD-HU and B@ACD-HU complexes had the shortest bond lengths of 1.42 Å (N122-C15) and 1.54 Å (B126-C15), respectively. The HOMO and LUMO values were also high in identical systems, −6.367 and −2.918 eV (B@ACD-HU) and −6.278 and −1.736 eV (N@ACD-HU), respectively, confirming no chemical interaction. …”
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“…Interestingly, this period coincides with the emergence of Homo sapiens sapiens during the Middle Pleistocene suggesting that early humans may have been susceptible hosts for the ancestral HTLV-4. …”
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“…Because of its relevance to BioMedicine, we have sought to obtain a detailed characterization of AM Omics in Homo sapiens, namely its Genomics and Evolution, Transcriptomics, Proteomics, Interactomics, Oncogenomics, and Pharmacogenomics. …”
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“…Especially anti-oxidative activities of catalase, superoxide dismutase and glutathione peroxidase were significantly increased in GbG treated group compared to those in the control (Db Homo). GbG was composed of heparin disaccharides. …”
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“…The photoabsorption and fluorescence maxima (λ(abs)(max) and λ(fl)(max)) of the three 4,4′-bibenzo[c]thiophene derivatives in toluene exhibit bathochromic shifts in the order of 4,4′-BBT (359 nm and 410 nm) < 1,1′-Si-4,4′-BBT (366 nm and 420 nm) < 1,1′,3,3′-Si-4,4′-BBT (371 nm and 451 nm). The HOMO and LUMO energy levels rise in the order of 4,4′-BBT (−5.55 eV and −2.39 eV) < 1,1′-Si-4,4′-BBT (−5.45 eV and −2.34 eV) < 1,1′,3,3′-Si-4,4′-BBT (−5.34 eV and −2.30 eV), but the rise of the HOMO energy level is larger than that of the LUMO energy level, resulting in the bathochromic shift of the photoabsorption band from 4,4′-BBT to 1,1′,3,3′-Si-4,4′-BBT. …”
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“…In this regard, the dihedral angle, energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), energy difference between the HOMO and LUMO (Δ(H–L) values), partial density of states (PDOS), ground state oxidation potential (GSOP), excited state oxidation potential (ESOP), ionization potential (IP), electron affinity (EA), molecular electrostatic potential surface (MEPS) analysis, reorganization energy (λ), electronic coupling matrix element (V), charge transfer rate (k(CT)), hopping mobility (μ(hop)), absorption spectra, exciton binding energy (EBE) and electron density difference (EDD) of the designed dyes are calculated. …”
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“…In this work, we explore different strategies for learning intensive and localized properties, using HOMO energies in organic molecules as a representative test case. …”
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“…This corresponding polymer, PBDB-T-Ge, exhibited a down-shift in the highest occupied molecular orbital (HOMO) level to −5.45 eV while the lowest unoccupied molecular orbital (LUMO) level was −3.64 eV. …”
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“…COVID-19 has an extensive impact on Homo sapiens globally. Patients with COVID-19 are at an increased risk of developing pulmonary fibrosis. …”
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“…Finally, the electronic behavior observed by the |HOMO-LUMO| gap energy changes depending on the atomic silver incorporated into the complex.…”
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“…This paper draws together sociological and historical data regarding the universal need of Homo sapiens children for ‘secret’ places – places away from parental control. …”
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“…The analysis of the electronic structure of nitrogen trifluoride complexes indicates that the bonding between metal and nitrogen trifluoride can be described as σ donation from the HOMO of nitrogen trifluoride to the empty metal d(z(2)) orbital and π back-donation from the metal d(xz/yz) orbitals to the LUMO of nitrogen trifluoride, the latter of which stabilized the metal ligand bond and destabilized the ligand N–F bond. …”
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“…Duplex formation and assembly properties of homo- and hetero-oligomers were studied by (19)F and (1)H NMR experiments in chloroform. …”
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“…The electronic structure of the absorption bands is qualitatively rationalized by TDDFT calculations, which explain that intense HOMO‐LUMO transitions along the merocyanine axis lead to cyanine similar Stokes shifts.…”
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“…[Image: see text] We present a facile and adaptable method to purify and isolate DNA–polymer conjugates from different uncharged homo, random, or block copolymer families. Anion exchange chromatography is used to separate the reaction solution and retrieve the excess unreacted polymer and oligonucleotide. …”
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“…Compared with the polymers synthesized at 60 °C, the polymerization of emulsion gels at 20 °C produced homo- and copolymers with a higher molecular mass and a narrower molecular mass distribution. …”
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“…Further, the fundamental molecular arrangement of dyed cotton fabric was confirmed by the Fourier transformer–Infrared spectroscopy, and the electronic orientation of dye molecule, and after adsorption of cellulose structure is confirmed from Ultra–Violet spectroscopy. HOMO and LUMO calculations are evaluated from the gaussian software. …”
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