“…The APC identity similarity between homo sapiens and mus musculus reaches 90.1%. Moreover, APC is highly specifically expressed in brain tissues and bipolar cells but has low expression in most cancers. …”
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“…Owing to its large π-surface and a narrow HOMO–LUMO gap, the azacorannulene dimer exhibits red fluorescence with a quantum yield of up to 31%. …”
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“…OXPHOS inadequacy due to large genetic lesions in mitochondrial as well as nuclear genes and homo- or heteroplasmic point mutations in mitochondrially encoded genes is a characteristic of heterogeneous, maternally inherited genetic disorders known as mitochondrial disorders that affect multisystemic tissues and organs with high energy requirements, resulting in various signs and symptoms. …”
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“…DFT calculations of 3a revealed the existence of high-lying σ(Ge-Au) type HOMO and low-lying LUMO with germylene p(π) nature. …”
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“…Furthermore, density of states (DOS) analysis supported the findings from the FMO study, and this agreement revealed that the efficient charge was transferred from the HOMO to the LUMO. The NBO investigations disclosed that all the compounds comprised donor moieties with positive charges and acceptors having negative charges. …”
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“…Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state, and the HOMO—LUMO behaviour was elucidated to determine the energy gap.…”
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“…The observed solubility trends were interpreted based on the values of caffeine affinities toward homo- and hetero-molecular pairs formation, determined on an advanced quantum chemistry level including electron correlation and correction for vibrational zero-point energy. …”
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“…However, the empathy score attributed to Homo sapiens in the ASD group represents a striking outlier in the yet very sharp overall correlation between empathy scores and divergence time, scoring our species as low as cold-blooded vertebrates. …”
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“…These prerequisites for advanced cognitive development therefore seem to have been corollary to skeletal adaptations for bipedal locomotion that preceded the appearance of the genus Homo and the increase in encephalization.…”
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“…Comparisons of the singlet–triplet energy gaps show that the trimer (ZnO)(3) has an energy gap of 58.66 k cal/mol. which is approximately equal to the energy of a visible photon at a wavelength of 500 nm, and a HOMO–LUMO gap of 4.4 eV, making it a suitable choice of photocatalyst for the oxidation of water from among six (ZnO)(n) nanoclusters of monomers, with n ranging from 1 to 6. …”
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“…It suggests that curcumol shows exciting druggability with 44 potent homo sapiens biotargets against HCC. The GO terms and KEGG pathways enrichment analyses, curcumol-targets-pathways-HCC network, PPI network, and corresponding in-depth topological analyses, as well as survival analysis, molecular docking simulation indicate that the potential mechanism of curcumol against HCC is complicated, as it may act in various ways, mainly by inducing apoptosis and modulating the inflammatory response, increasing presentation of HCC-specific protein. …”
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“…Our theoretical analysis reveals that the chemical reactivity of B-6-Rea, Al-6-Rea, and Ga-6-Rea is governed by their HOMO (the sp(2)-σ lone pair orbital on the G13 element), and thus they can be considered nucleophiles. …”
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“…The energy of the LUMO and HOMO, energy gap, dipole moment and structure–activity relationship were determined and confirmed.…”
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“…From TDDFT study, it is shown that the HOMO–LUMO energy of ethenyl is increased with increasing the electron donating ability of the p-phenyl substitution. …”
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“…Parameters such as the lowest unoccupied (E(LUMO)) and highest occupied (E(HOMO)) molecular orbital energies, energy gap (ΔE), chemical hardness (η), softness (σ), electronegativity (χ), electrophilicity (ω), and nucleophilicity (ε) were calculated and showed the anti-corrosive properties of C1, C2 and C3. …”
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“…The obtained imine in the form of thin films exhibited photoluminescence properties in the 1.8–2.4 eV energy range and a photoluminescence lifetime of about 0.3 ns. The HOMO and LUMO levels of the imine determined by cyclic voltammetry were at about −5.19 eV and −3.05 eV, respectively. …”
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“…Herein, the photophysical properties of an acridine derivative of a bis-N-heterocyclic carbene silver complex were investigated. The HOMO and LUMO energy differences between 9-[(N-methyl imidazol-2-ylidene)]acridine and 4,5-bis[(N-methyl-imidazol-2-ylidene)methyl]acridine were theoretically compared. …”
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“…Here we present single-particle cryo-electron microscopy structure of the inner ring (IR) subunit from the Xenopus laevis NPC at an average resolution of 4.2 Å. A homo-dimer of Nup205 resides at the center of the IR subunit, flanked by two molecules of Nup188. …”
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“…The suitable methods and functionals were then applied to study properties of the three other complexes. The HOMOs of 1–3 are composed of d(Ir) and π(cyclometalated ligands), however, the HOMO of 4 resides on the pyim ligand, while the LUMOs of all four complexes are dominantly localized on the chelating ligands. …”
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“…Additionally, IE% increases as the energy of HOMO decreases. The highest efficiency is obtained in case of the molecules with the highest ω and ΔN values. …”
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