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  1. 1161
    por Frau, Juan, Glossman-Mitnik, Daniel
    Publicado 2018
    “…The study found the MN12SX and N12SX density functionals to be the most appropriate in predicting the chemical reactivity of the molecular systems under study starting from the knowledge of the HOMO, LUMO, and HOMO-LUMO gap energies.…”
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    Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative
  2. 1162
    “…Size exclusion chromatography coupled with multiangle light scattering (SEC-MALS) revealed that residues 200 to 540 form a stable homo-tetramer, whereas a shorter region comprising residues 248 to 536 forms a homo-dimer. …”
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    The ICP27 Homology Domain of the Human Cytomegalovirus Protein UL69 Adopts a Dimer-of-Dimers Structure
  3. 1163
    por Kubo, Shosei, Kaji, Hironori
    Publicado 2018
    “…Other molecular orbitals (MOs), HOMO−1, HOMO−2, … and LUMO+1, LUMO+2, …, have been neglected in charge transport calculations. …”
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    Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals
  4. 1164
    “…The results obtained depict the atomistic intra- and intermolecular interaction details of the homo-oligomerization and confirm the propensity to form fibrils. …”
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    Nanomedical Relevance of the Intermolecular Interaction Dynamics—Examples from Lysozymes and Insulins
  5. 1165
    “…Copolymer PTTVBDT shows a low-lying HOMO energy level and ordered molecular-packing behavior. …”
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    Synthesis and Characterization of Two-Dimensional Conjugated Polymers Incorporating Electron-Deficient Moieties for Application in Organic Photovoltaics
  6. 1166
    “…The experimental energy gap is 3.18 eV, whereas the theoretical HOMO–LUMO energy gap value is 2.73 eV. Hirshfeld surface analysis was used to further investigate the weak inter­actions present.…”
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    (E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bi­thio­phen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone
  7. 1167
    “…The DFT study shows that the HOMO and LUMO are localized in the plane extending from the phenol ring to the 2,4-di­nitro­benzene ring, and the HOMO–LUMO gap is found to be 0.13061 a.u.…”
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    Crystal structure and DFT study of (E)-2-chloro-4-{[2-(2,4-di­nitro­phen­yl)hydrazin-1-yl­idene]meth­yl}phenol aceto­nitrile hemisolvate
  8. 1168
    “…Using the longer track record of survival for our entire genus Homo produces even tighter bounds, with an annual probability of natural extinction likely below one in 870,000. …”
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    An upper bound for the background rate of human extinction
  9. 1169
    “…If the donor HOMO is localized on the substituent, R⋅⋅⋅π arene bonding motifs are preferred. …”
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    Balancing Donor‐Acceptor and Dispersion Effects in Heavy Main Group Element π Interactions: Effect of Substituents on the Pnictogen⋅⋅⋅π Arene Interaction
  10. 1170
    “…The absolute positions of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals show clear size dependence. …”
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    Controlling the Energy-Level Alignment of Silicon Carbide Nanocrystals by Combining Surface Chemistry with Quantum Confinement
  11. 1171
    “…One Rickettsia sequence (MN536161) had 100% nucleotide identity to two R. raoultii isolates from Chinese Homo sapiens, and one isolate from Qinghai Dermacentor silvarum. …”
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    Human Spotted Fever Group Rickettsia Infecting Yaks (Bos grunniens) in the Qinghai-Tibetan Plateau Area
  12. 1172
    “…Bonding of the reactive carbon atoms (C1 and C10′) of the two reactant molecules maximizes the HOMO–LUMO interactions and Fukui function involving the highest occupied molecular orbital (HOMO) of nucleophile p-QM and lowest unoccupied molecular orbital (LUMO) of electrophile FST(2)(−) anion. …”
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    Understand the Specific Regio- and Enantioselectivity of Fluostatin Conjugation in the Post-Biosynthesis
  13. 1173
    “…With the increasing number of phenyl substituents, the molecule is transformed from a positive hard (ΔHOMO > ΔLUMO) to a soft (ΔHOMO ≈ ΔLUMO) chromophore. …”
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    Magnetic Circular Dichroism of meso-Phenyl-Substituted Pd-Octaethylporphyrins
  14. 1174
    “…Here, we characterize binding affinities of PARP2 for other BER proteins (PARP1, APE1, Polβ, and XRCC1) and oligomerization states of the homo- and hetero-associated complexes using fluorescence-based and light scattering techniques. …”
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    Functional Roles of PARP2 in Assembling Protein–Protein Complexes Involved in Base Excision DNA Repair
  15. 1175
    “…Combining the lasso and XGBoost algorithms was successful in predicting the concentration of homo-l-arginine in CSF per the concentrations of metabolite markers in the serum. …”
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    Machine learning applied to serum and cerebrospinal fluid metabolomes revealed altered arginine metabolism in neonatal sepsis with meningoencephalitis
  16. 1176
    “…The templates for heterodimers may be selected from monomer and homo-oligomer structures, as well as from hetero-oligomers, owing to the evolutionary relationships of heterodimers with domains of monomers or subunits of homo-oligomers. …”
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    GalaxyHeteromer: protein heterodimer structure prediction by template-based and ab initio docking
  17. 1177
    “…The data also imply electrochemical HOMO-LUMO gaps of only 1.0–1.1 V for rhenium corrole dimers, compared with values of 1.85–1.90 V for their Os counterparts. …”
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    Rhenium Corrole Dimers: Electrochemical Insights into the Nature of the Metal–Metal Quadruple Bond
  18. 1178
    “…Subsequently, the optoelectrical properties of E(HOMO), E(LUMO), E(opt), and E(B) energies were critically updated. …”
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    Theoretical studies of optoelectronic and photovoltaic properties of D–A polymer monomers by Density Functional Theory (DFT)
  19. 1179
    “…It was also evident that increasing the polymerization potential leads to polymers with lower conductivity and more negative HOMO levels (versus vacuum). These findings are relevant to encourage the use of electro-synthesized PPy in thin film applications that require a high control of material properties.…”
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    Effect of Electrosynthesis Potential on Nucleation, Growth, Adhesion, and Electronic Properties of Polypyrrole Thin Films on Fluorine-Doped Tin Oxide (FTO)
  20. 1180
    “…The length and width of the optimized structure are 38.7 and 18.2 Å, respectively, and the observed high-resolution transmission electron microscopy image of the 12mer single-strand guanine sample shows similar oligomer dimensions with the calculated ones. Both HOMO and LUMO are significantly delocalized, and the calculated HOMO-LUMO gap is 3.31 eV. …”
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    Density Functional Theory Study of 12mer Single-Strand Guanine Oligomer and Associated Muon Hyperfine Interaction
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