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  1. 981
    “…We scrutinize their structural properties, HOMO and LUMO energies, HOMO–LUMO gaps, and vibrational and electronic spectroscopy using various Density Functional Approximations (DFAs). …”
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    The relationship between structure and excited-state properties in polyanilines from geminal-based methods
  2. 982
    “…Here we demonstrate that a chiral Pd(0) complex can chemoselectively dihapto-coordinate to the alkyne moiety of 2-indolyl propiolates, and raise the Highest Occupied Molecular Orbital (HOMO)-energy ofthe deactivated heteroarenes via π-Lewis base catalysis. …”
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    Asymmetric Friedel−Crafts reaction of unsaturated carbonyl-tethered heteroarenes via vinylogous activation of Pd(0)-π-Lewis base catalysis
  3. 983
    “…The structures of AcrB were solved in 2002 as the symmetric homo-trimer, and then in 2006 as the asymmetric homo-trimer. …”
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    Drug export and allosteric coupling in a multidrug transporter revealed by molecular simulations
  4. 984
    “…The shift of the HOMO and the LUMO levels increases as the irradiated electron fluence increases. …”
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    Tuning the electronic band structure of PCBM by electron irradiation
  5. 985
    por Ashiuchi, Makoto
    Publicado 2013
    “…To date, three different types of PGA, namely a homo polymer of d-glutamate (D-PGA), a homo polymer of l-glutamate (L-PGA), and a random copolymer consisting of d- and l-glutamate (DL-PGA), are known. …”
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    Microbial production and chemical transformation of poly-γ-glutamate
  6. 986
    por Duran, Amanda M, Meiler, Jens
    Publicado 2013
    “…Symmetry is perfect in homo-oligomers consisting of two or more copies of the same protein chain. …”
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    Inverted Topologies in Membrane Proteins: A Mini-Review
  7. 987
    “…This can be explained by the contribution of the atomic orbitals at those positions to the highest occupied molecular orbital (HOMO). In addition, a substituent at the N8-position has a considerably large effect on the ionization potential because this atom makes the second largest contribution to the HOMO. …”
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    Computational Study on the Effect of Exocyclic Substituents on the Ionization Potential of Primaquine: Insights into the Design of Primaquine-Based Antimalarial Drugs with Less Methemoglobin Generation
  8. 988
    “…In fact, controversy surrounds their potential to form homo- hetero-dimers/oligomers with other class A GPCRs; in a sense, the field is going backward instead of forward. …”
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    Basic Pharmacological and Structural Evidence for Class A G-Protein-Coupled Receptor Heteromerization
  9. 989
    “…Slov. 57:513-517, 2010). Motivated by the HOMO-LUMO separation problem, Jaklič et al. in (Ars Math. …”
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    Bounding the HL-index of a graph: a majorization approach
  10. 990
    “…It inhibits class II HDAC Homo sapiens (HDACi). The utilization of SAHA has some side effects, one of which is bone loss. …”
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    Exposing the Molecular Screening Method of Indonesian Natural Products Derivate as Drug Candidates for Cervical Cancer
  11. 991
    “…The energy gaps between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are determined by the substituents, which makes the maximum absorption wavelength red-shift from the visible to the near-infrared (NIR) region. …”
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    Regulating the Optoelectronic Properties of Nickel Dithiolene by the Substituents: A Theoretical Study
  12. 992
    “…We hypothesized that the cross-linking of β-cyclodextrin (β-CD) and saccharides such as starch or dextrin with divinyl sulfone (DVS) yields homo- and hetero-polymeric materials with the ability to trap sterols. …”
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    In Vitro and in Vivo Evaluation of Novel Cross-Linked Saccharide Based Polymers as Bile Acid Sequestrants
  13. 993
    “…Here we provide the structural basis for caffeine-induced homo-dimerization of acVHH.…”
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    Structural basis for chemically-induced homodimerization of a single domain antibody
  14. 994
    por Elrhayam, Youssef, Elharfi, Ahmed
    Publicado 2019
    “…This study shows that the electrophile index ω in combination with other descriptors, namely LUMO energy, HOMO, hardness (η) and chemical potential (μ), prove their utility in predicting the chemical modification of wood (gain in mass). …”
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    3D-QSAR studies of the chemical modification of hydroxyl groups of biomass (cellulose, hemicelluloses and lignin) using quantum chemical descriptors
  15. 995
    “…Contrastive analysis revealed that there were 40 codons showing distinct usage differences between GpIFN-a and Escherichia coli, 38 codons between GpIFN-a and yeast. and only 30 between GpIFN-a and Homo sapiens. Therefore the Homo expression system may be more suitable for the expression of GpIFN-a genes.…”
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    Analysis of Codon Usage Bias in Interferon Alpha Gene of the Giant Panda (Ailuropoda Melanoleuca)
  16. 996
    “…The first part of the work presents the data about HOMO and LUMO energies, optimized geometry, dipolar moment, HOMO/LUMO energy gap and total density distribution, in addition to ionization energy, electron affinity, chemical potential, hardness, softness and electrophilicity for losartan. …”
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    Dataset on the degradation of losartan by TiO(2)-photocatalysis and UVC/persulfate processes
  17. 997
    “…The theoretical calculations clearly show their high-lying highest occupied molecular orbital (HOMO) energy levels (E(HOMO)s), small reorganization energies for hole transport (λ(hole)s), and large contribution of sulfur atoms to HOMOs, all of which are desirable for p-type organic semiconductors. …”
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    Carbonyl-Terminated Quinoidal Oligothiophenes as p-Type Organic Semiconductors
  18. 998
    “…Narrow HOMO–LUMO gaps and high charge‐carrier mobilities make larger acenes potentially high‐efficient materials for organic electronic applications. …”
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    cAAC‐Stabilized 9,10‐diboraanthracenes—Acenes with Open‐Shell Singlet Biradical Ground States
  19. 999
    “…When a benzoic acid–benzoic acid base-pairing system was used, a direct copy of a benzoic acid homo-oligomer template was obtained. When a phenol–benzoic acid base-pairing system was used, a reciprocal copy, the phenol homo-oligomer, was obtained. …”
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    Controlled mutation in the replication of synthetic oligomers
  20. 1000
    “…The commonly considered concerted pathway is rationalized by the interaction of the enamine HOMO with LUMO+1, the lowest unoccupied orbital of the heteropropargyl anion fragment of methyl diazoacetate. …”
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    An Overlooked Pathway in 1,3‐Dipolar Cycloadditions of Diazoalkanes with Enamines
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