“…Formation energy, Mulliken charge and HOMO-LUMO energy calculations showed that Cu(2)–N(6)/Gr and Cu(2)–N(8)/Gr are more stable structure-wise, while free energy calculations showed that only Cu(2)–N(8)/Gr and Cu–N(4)/Gr structures support spontaneous ORR. …”
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“…We report the methodologies used to discover low-energy clusters as well as the energies, relaxed structures, and physical properties (such as relative stability, HOMO-LUMO gap among others) for 63,015 clusters across 55 elements. …”
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“…DFT computations revealed the partial rules of HOMO-LUMO energy levels and spin density distributions of different four-position substituted [Fe(1,2,4-triazole)(3)](2+) derivatives with different length of repeat units in polymer complexes. …”
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“…This study aims to identify flavonoids from luteolin, quercetin, kaempferol, myricetin, naringenin, hesperetin, and epicatechin as renin inhibitors through in silico study; seven flavonoid compounds were docked with 2V0Z with renin inhibitor (Aliskiren) in humans (Homo sapiens 6 LU7) using AutoDock v4.2.6. SwissADME was used to evaluate the pharmacokinetic characteristics of these substances. …”
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“…Secondly, the quantum calculations, for instance HOMO, LUMO and chemical descriptors, were calculated by the density functional theory (DFT). …”
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“…GSK3s phosphorylate Thr105 in MMS22L, resulting in homo-dimerization of CRL4(MMS22L) and ESCO2 during S phase as evidenced by single-molecule spectroscopy and several biochemical approaches. …”
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“…Frontier molecular orbitals (FMO) findings demonstrated the ability of the GN nanosheet to adsorb the FPV drug by the alteration in the E(HOMO), E(LUMO), and E(gap) values before and after the adsorption process. …”
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“…The results demonstrated that ammonium bismuth citrate and bismuth subcarbonate effectively enhanced PCR amplification of the GNAS1 promoter region (∼84% GC) and APOE (75.5% GC) gene of Homo sapiens mediated by Ex Taq DNA polymerase within the appropriate concentration range. …”
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“…The pendant was produced during a period that overlaps with age estimates for early introgression events between Homo sapiens and Denisovans, and in a region where such encounters are plausible.…”
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“…It allows for population structure correction and for well-calibrated P-values, which are obtained through circular and degree-preserving network permutations. networkGWAS successfully detects known associations on diverse synthetic phenotypes, as well as known and novel genes in phenotypes from Saccharomycescerevisiae and Homo sapiens. It thereby enables the systematic combination of gene-based genome-wide association studies with biological network information. …”
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“…Different reactivity descriptors were calculated for both systems based on the HOMO and LUMO energies. The NMR chemical shifts were calculated and were found well correlated with the experimental data. …”
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“…TD-DFT studies of complexes 3–6 show a direct correlation between the participation of the Pd orbitals in the HOMO and the loss of emission through non-radiative pathways. …”
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“…Those with heterosexual orientation had fewer multiple‐sex partners (p < 0.001) than those with homo‐ or bisexual orientation (p < 0.05). CONCLUSION: It is important to increase knowledge about the profile of STI clinic visitors to effectively target STI prevention on the groups at the highest risk of STIs.…”
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“…The study confirmed that the fatty hydrazides showed significant inhibitive performances based on their electronic properties, revealing band gap energies of 5.20 to 7.61 eV between the HOMO and LUMO. These energy differences decreased from 4.40 to 7.20 eV when combined with substituents of varying chemical compositions, structures, and functional groups, associated with higher inhibition efficiency. …”
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“…Moreover, the true alkaline earthide nature of the complexes is confirmed through NBO and FMO analyses showing the negative charges and HOMOs over the alkaline earth metals, respectively. …”
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“…One such strategy is to utilize the donor−π–acceptor−π–donor approach (D−π–A−π–D), as this allows for control of the photophysical properties of the resulting fluorophores through modulation of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels. …”
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“…More importantly, to obtain the maximum V(oc) in ternary PSCs with the double acceptors, the HOMO and LUMO energy levels of the third component should be around (−5.7 ± 0.1) eV and (−3.6 ± 0.1) eV, respectively. …”
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“…Here, we propose an effective platform, the nano edges embedded in assembled van der Waals (vdW) homo- or hetero-structures with strong symmetry breaking, low dimensionality and abundant species, for BPVE investigations. …”
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“…NBO analysis confirmed the existence of extended conjugation and intramolecular charge transfer among NBDH, NMDH, and FBDH, which have the lowest gap in π → π*, which are in line with the FMO results where successful charge transfer occurred from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). …”
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“…Specifically, gradient-type polyphosphonate-copolymers demonstrate improved MRI-relaxation times compared to homo- and block copolymers, making them suitable for imaging. …”
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