“…Density functional theory (DFT) optimized structures at the B3LYP/ 6–31 G(d) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap, and the mol­ecular electrostatic potential (MEP) of the compound was investigated.…”
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“…We, in fact, found that following a more asynchronous reaction mode costs favorable HOMO–LUMO orbital overlap and, therefore, weakens (not strengthens) these orbital interactions. …”
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“…Through comparative analyses with gold standards and PPI networks from Escherichia coli, Saccharomyces cerevisiae, and Homo sapiens, we demonstrate that GCC-v outperforms twelve state-of-the-art approaches for identification of protein complexes with respect to twelve performance measures in at least 85.71% of scenarios. …”
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“…Furthermore, the Frontier molecular orbitals analysis revealed various distributions of electron clouds at HOMO and LUMO levels.…”
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“…The dramatic redshift of the Q-band of the TAPP diacid has been explained in terms of an elevated “a(2u)” HOMO and lowered LUMOs, both reflecting infusion of aminophenyl character into the otherwise classic Gouterman-type frontier MOs. …”
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“…The NF-κB family transcription factors are homo- and heterodimers made up of five monomers (p50, p52, RelA, cRel and RelB). …”
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“…Meanwhile, we found that the formation energy and HOMO–LUMO gap decrease exponentially as the island size increases via simulating a series of 2DIIs with different topological features. …”
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“…Herein, progressive theoretical investigations starting from mononuclear followed by homo- and heterometallic dinuclear osmium and/or ruthenium complexes with NCN-cyclometalating bridging ligands substituted by one or two kinds of heteroaryl groups (pyrazol-1-yl and 4-(2,2-dimethylpropyloxy)pyrid-2-yl) providing the short/long axial symmetry or asymmetry are presented. …”
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“…However, increasing evidence indicates that many GPCRs form higher-order assemblies made up of monomers pertaining to identical (homo) or to various (hetero) receptors. The formation and structure of these oligomers, their physiological role and possible therapeutic applications raise a variety of issues that are currently being actively explored. …”
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“…To answer this question, we compiled data on retrogenes in both Homo sapiens and Drosophila melanogaster and using Monte Carlo methods, we tested whether retrogenes exhibit significantly different linkage relationships than expected under a null assumption of uniform distribution in the genome. …”
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“…Moreover, the Synaptic Filter explains experimentally observed negative correlations between homo- and heterosynaptic plasticity.…”
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“…Furthermore, we show that ChemSpaX generated geometries can be used in machine learning applications to accurately predict DFT computed HOMO–LUMO gaps for transition metal complexes. ChemSpaX is open-source and aims to bolster and democratize the efforts of the scientific community towards data-driven chemical discovery.…”
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“…For the dye molecules, the correlation between the mobility of charge carriers and the distribution of the electron density on the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), which serve as hopping sites for holes and electrons, respectively, is considered. …”
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“…In the present study, we analyse the populations of small RNAs in homo and heterografts and take advantage of the sequence differences in the genomes of heterograft partners to analyse the possible exchange of small RNAs. …”
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“…A family of half-titanocene complexes bearing π,π-stacked aryloxide ligands and their catalytic performances towards ethylene homo-/co- polymerizations were disclosed herein. …”
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“…Based on versatile spatial and spatiotemporal correlation analyses, we identify ligand-induced receptor homo- and heterodimerization. Multicolor single-molecule co-tracking and quantitative single-molecule Förster resonance energy transfer moreover reveals transient assembly of IFNγ receptor heterotetramers and confirms its structural architecture.…”
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“…Another increase in cytotoxicity was observed for the acetylated amides (phenyl, benzyl, piperazinyl, and homopiperazinyl), but a superior cytotoxicity was observed for the corresponding rhodamine B conjugates derived from the (homo)-piperazinyl amides. In particular, a madecassic acid homopiperazinyl rhodamine B conjugate 24 held excellent cytotoxicity and selectivity for several human tumor cell lines. …”
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“…We used X-ray studies and Hirshfeld surface analysis to determine the structure of the compounds in the solid state and quantum chemical calculations to compute HOMO and LUMO orbitals and the electrostatic potential. …”
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“…The (ΔI(d))(ph)vs. wavelength continuous spectrum in the visible region showed a peak at the energy for the excitation from the highest occupied orbital (HOMO) to the molecule-induced state (MIS). The energy position and the intensity of this feature showed a sensitive variation with the adsorption of the CuPc molecule and are in good agreement with previously reported photo-absorption spectroscopy data, indicating that this technique can be employed for chemical recognition.…”
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“…The absorption spectra and HOMO–LUMO (HL) gaps are quantitatively analysed to study the correlation between the optical properties of the studied complexes. …”
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