“…A silyl functionalised primary borane H(3)B⋅N(CH(2)SiMe(3))H(2) was studied in homo‐ and co‐dehydropolymerisation reactions to give the first examples for Si containing poly(aminoborane)s.…”
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“…Time-dependent density functional theory-based optimization of molecular structures, bond lengths, bond angles, HOMO–LUMO energy gaps, and molecular electrostatic potential maps was theoretically computed at the B3LYP/6-311++g(d) level. …”
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“…The density functional theory (DFT) optimized structure at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure and the HOMO–LUMO energy gap is given.…”
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“…The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 2.3591 eV.…”
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“…Thus, in this paper, we describe the synthetic access to a series of original homo- and heterodimers of polyether ionophores, in which (i) two salinomycin molecules are joined through triazole linkers, or (ii) salinomycin is combined with lasalocid acid, monensin, or betulinic acid partners to form ‘mixed’ dimeric structures. …”
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“…A total of 37 metabolites were identified with the use of two-dimensional (2D) homo- and hetero-nuclear NMR experiments. Multivariate data analysis monitored the metabolic variability of gut microbiota and probed to biomarkers potentially associated with the health-promoting effects of edible mushrooms.…”
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“…We report a computational study on homo- and heteronuclear e(+)[X(–)Y(–)] compounds formed by two halide anions (X(–), Y(–) = F(–), Cl(–), Br(–)) and one positron. …”
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“…Although carboxyl as an anchoring group lowers the HOMO energy and facilitates the hole injection in comparison with pyridyl and catechol groups, the weak electron-withdrawing pyridyl and the electron-rich catechol groups facilitate the charge separation. …”
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“…DFT calculations reveal that the HOMO of 3‐Ph (ϵ=−6.40 eV) is mainly the lone‐pair orbital at the Sn(II) atoms of the barrelene unit. 3‐Ar readily react with sulfur and selenium to afford the mixed‐valence Sn(II)/Sn(IV) compounds [(ADC(Ar))(3)SnSn(E)](SnCl(6))(0.5) (E=S 4‐Ar, Ar=Ph or DMP; E=Se 5‐Ph).…”
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“…In the present work, a new method called ncPro-ML was proposed to identify the promoter of ncRNA in Homo sapiens and Mus musculus, in which different kinds of sequence encoding schemes were used to convert DNA sequences into feature vectors. …”
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“…The gas phase density functional theory (DFT) optimized structure at the B3LYP/ 6–311 G(d,p) level is compared to the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.…”
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“…These motifs might be involved in D(2)-R exit from the ER and have an impact on cell-surface and intracellular localization and, therefore, also play a role in the function of dopamine receptor signaling, ligand binding and possible homo/heterodimerization. Our recent bioinformatic data on potential new interaction partners for the ICL3 of D(2)-Rs are also presented. …”
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“…This low-information environment, stripped of social concerns, provides an alternative, empirically derived null hypothesis for testing social behaviours, as opposed to the theoretical predictions of rational self-interested agents (Homo economicus). However, a potential problem is that participants can unwittingly affect the learning of other participants. …”
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“…Molecular dynamics simulations of the homo-multimers were performed at 300 K, 363 K, 393 K and 423 K to unearth potentially thermostable α-CAs. …”
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“…The band structure of the Cu(3)N unit cell shows a strong hybridization of Cu 3d and N 2p orbitals in the near-valence band region (M) because of their antibonding states which are also observed by molecular orbitals (HOMO–LUMO). The conduction band is dominated by a very small amount of Cu 3p and N 2p orbitals. …”
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“…Then, structural, energy, and electronic properties for synthesized metallophthalocyanines were determined by quantum chemical calculations, including the DFT method. The bandgap of HOMO and LUMO was determined to be chemically active. …”
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“…This results from the unique features of ubiquitin (Ub) and its ability to form various homo- and heterotypic linkage types involving one of the seven different lysine residues or the free amino group located at its N-terminus. …”
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“…Some properties including charge transformation and distribution, HOMO–LUMO gaps, molecular orbital distribution, and stability of neutral CoB(19) are discussed. …”
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“…The aim of the present study is to present the results of the biocuration and to compare the genes of the TRA/TRD loci among these ruminant species based on the Homo sapiens repertoire. The comparative analysis shows similarities but also differences, including the fact that these two species have a TRA/TRD locus about three times larger than that of humans and therefore have many more genes which may demonstrate duplications and/or deletions during evolution.…”
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“…By the combined use of a thermal denaturation assay and the analysis of homo-Förster resonance energy transfer in a mutant channel containing a single tryptophan (W67) per subunit, we found that TOA(+) binds the channel cavity with high affinity, either with the inner gate open or closed. …”
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