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  1. 1801
    “…Data from calculating the vertical electronic excitation of 20 excited states for each dye and from calculating excited state oxidation potential (ESOP) and Frontier HOMO/LUMO isosurfaces are also presented. This data is related to the article “Molecular and excited state properties of isomeric scarlet disperse dyes” (Lim et al., 2018) [1].…”
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    Data from X-ray crystallographic analysis and DFT calculations on isomeric azo disperse dyes
  2. 1802
    “…More surprising is that benzannulation results in stabilization of the BBTP HOMO, compared to the destabilization normally observed with extending the conjugation length of the backbone.…”
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    Synthesis and Characterization of Bis[1]benzothieno[3,2-b:2′,3′-d]pyrroles: Quantitative Effects of Benzannulation on Dithieno[3,2-b:2′,3′-d]pyrroles
  3. 1803
    por AMZOIU, M.O., CRISTEA, O.M.
    Publicado 2016
    “…The results indicate that in the most reactive molecular states, such as states HOMO and LUMO, the oxygen atoms are actually involved in the interaction of the ligand - receptor by the transfer of electrons from the biological receptor to the oxygen atoms.…”
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    The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States
  4. 1804
    “…The molecular geometry and vibrational frequencies and energies in the ground state are calculated by using the DFT (B3LYP, PBE1PBE) methods with 6-311G** basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. …”
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    Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound
  5. 1805
    “…Our data indicate that the decrease of the HOMO values and the highest ionization potential values are related to phenol, ether, and alkyl moieties. …”
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    Understanding the Molecular Aspects of Tetrahydrocannabinol and Cannabidiol as Antioxidants
  6. 1806
    “…The intramolecular charge transfer has also been confirmed by an HOMO-LUMO analysis.…”
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    Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule
  7. 1807
    por Karwowski, Boleslaw T.
    Publicado 2015
    “…Moreover, the energy gap between HOMO and LUMO, indicated the radical stabilisation properties of [R(P)] AQ-PS-dG, which can hinder the charge transfer through ds-DNA.…”
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    The Influence of the Terminal Phosphorothioate Diester Bond on the DNA Oxidation Process. An Experimental and Theoretical Approach
  8. 1808
    por Park, Hyun Ho
    Publicado 2019
    “…Among these domains, the CARD has been studied extensively as it mediates important cellular signaling events that are associated with various human diseases including cancer, neuro-degenerative diseases and immune disorders. Homo-type and hetero-type CARD-CARD interactions mediate the formation of large signaling complexes, including caspase-activating complexes and downstream signaling complexes. …”
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    Caspase recruitment domains for protein interactions in cellular signaling (Review)
  9. 1809
    “…The triazine unit in the host material was observed to result in exciplex formation between the lowest unoccupied molecular orbital (LUMO) of the host and the highest occupied molecular orbital (HOMO) of the platinum complex. Therefore, the TADF material that sterically hinders the triazine unit is considered to be suitable to prevent both exciplex formation and spectral broadening.…”
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    Effect of Host Moieties on the Phosphorescent Spectrum of Green Platinum Complex
  10. 1810
    “…The DFT-B3LYP/6–311 G++(d,p) method was used to determine the HOMO–LUMO energy levels.…”
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    Crystal structure, Hirshfeld surface analysis and frontier mol­ecular orbital analysis of (E)-4-bromo-N′-(2,3-di­chloro­benzyl­idene)benzohydrazide
  11. 1811
    “…The optical band gap of PIDT-AQx was 1.81 eV with a HOMO energy level of −5.13 eV. Polymer solar cells with the blend of PIDT-AQx/PC(71)BM as the active layer achieved a power conversion efficiency (PCE) of 4.56%, with an open-circuit voltage (V(oc)) of 0.84 V, a current density (J(sc)) of 9.88 mA cm(−2), and a fill factor (FF) of 55% without any solvent additives and pre- or post-treatments. …”
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    Wide Band Gap Polymer Based on Indacenodithiophene and Acenaphthoquinoxaline for Efficient Polymer Solar Cells Application
  12. 1812
    “…The electrochemical properties and HOMO and LUMO levels of the photosensitizers were determined by electrochemical measurements. …”
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    Zinc Porphyrin-Functionalized Fullerenes for the Sensitization of Titania as a Visible-Light Active Photocatalyst: River Waters and Wastewaters Remediation
  13. 1813
    “…[Image: see text] Two neutral bis(pentafluorophenyl)thiolate gold(III) complexes with the unsymmetrical S^N ligands 2-aminothiophenol or cysteamine have been synthesized and their reactivity has been studied. Homo- and heterodinuclear compounds were obtained by their coordination to gold(I) or silver(I) derivatives through the sulfur atom. …”
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    Synthesis of Gold(III) Complexes with Bidentate Amino-Thiolate Ligands as Precursors of Novel Bifunctional Acyclic Diaminocarbenes
  14. 1814
    “…From the DFT calculations, the HOMO–LUMO energy gap was found to be 2.99 eV and indicates n→π* and π→π* transitions within the mol­ecule.…”
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    5-Methyl-1,3-phenyl­ene bis­[5-(di­methyl­amino)­naphthalene-1-sulfonate]: crystal structure and DFT calculations
  15. 1815
    “…Hybrid PHUs show improved optical transparency compared to homo PHUs. The PHUs are thermally stable up to 250 °C.…”
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    Hybrid Poly(hydroxy urethane)s: Folded-Sheet Morphology and Thermoreversible Adhesion
  16. 1816
    “…Calculations with DFT and TD-DFT of hypothetical isoindigo-thiophene DA molecules with various electron withdrawing substituents, including aziridine, oxirane, nitrile, carbonyl, and sulfonate, indicated that the proximity and strength of the functional group have a significant effect on the HOMO, LUMO, vertical excitation energy, and oscillator strength of the π–π* transitions.…”
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    Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3’Z)-3,3’-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives
  17. 1817
    “…DFT calculations suggested a complete separation of HOMO and LUMO orbitals, which were located on fluorene and oxadiazole moiety, respectively. …”
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    Microwave-Assisted Synthesis of an Alternant Poly(fluorene–oxadiazole). Synthesis, Properties, and White Light-Emitting Devices
  18. 1818
    “…Now, a new allotrope of carbon nitride with internal heterostructures was obtained by co‐condensation of very electron poor monomers (for example, 5‐amino‐tetrazole and nucleobases) in the presence of mild molten salts (for example, NaCl/KCl) to mediate the polymerization kinetics and thus modulate the local structure, charge carrier properties, and most importantly the HOMO and LUMO levels. Results reveal that the as‐prepared NaK‐PHI‐A material shows excellent photo‐redox activities because of a nanometric hetero‐structure which enhances visible light absorption and promotes charge separation in the different domains.…”
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    Electron Deficient Monomers that Optimize Nucleation and Enhance the Photocatalytic Redox Activity of Carbon Nitrides
  19. 1819
    por Nifant’ev, Ilya, Ivchenko, Pavel
    Publicado 2019
    “…DFT computation data sets might be viewed as a sound basis for the design of novel ROP catalysts and cyclic substrates, for the creation of new types of homo- and copolymers with promising properties. In this review, we summarized the results of DFT modeling of coordination ROP of cyclic esters. …”
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    Coordination Ring-Opening Polymerization of Cyclic Esters: A Critical Overview of DFT Modeling and Visualization of the Reaction Mechanisms
  20. 1820
    “…New compounds (trans-2-[2-(trifluoromethyl)phenyl]-10b,10c-dimethyl-10b, 10c-dihydropyrene and anti-4-aza-B-homo-5.alpha-cholestane-3-one) were also identified in C. inophyllum leaves. …”
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    Isolation and identification of cholestane and dihydropyrene from Calophyllum inophyllum
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