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  1. 1
    Temperature Effect of the Theobromine’s Electronic and Antioxidant Properties
    by Aslı Öztürk Kiraz
    Published 2019-03-01
    Subjects: “...homo-lumo...”
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    Article
  2. 2
    The Effect of Glutamine on Conductivity and Energetic Properties in Graphene: A DFT Studies
    by Roya Ahmadi, Elaheh Sadat Mirkamali
    Published 2014-12-01
    Subjects: “...homo/lumo...”
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    Article
  3. 3
    Theoretical calculation on a compound formed by methyl alcohol and simmondsin
    Subjects: “...Simmondsin, DFT, HOMO, LUMO, NBO...”
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    Article
  4. 4
    Quantum chemical studies, spectroscopic analysis and molecular structure investigation of 4-Chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid
    by Balamurugan Natarajan
    Published 2019-12-01
    Subjects: “...dft, ted, uv-vis, homo-lumo...”
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    Article
  5. 5
    Medicinal Plant Using Ground State Stabilization of Natural Antioxidant Curcumin by Keto-Enol Tautomerisation
    Subjects: “...HOMO-LUMO...”
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    Article
  6. 6
    Concerning the FERMO concept and Pearson's Hard and Soft acid-base principle
    Subjects: “...HOMO-LUMO...”
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    Article
  7. 7
    UTILIZAÇÃO DO MÉTODO SEMI-EMPÍRICO PM7 PARA CARACTERIZAÇÃO DO FÁRMACO ATALURENO: HOMO, LUMO, MESP
    Subjects: “...Método semiempírico. Atalureno. HOMO.LUMO.MESP....”
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    Article
  8. 8
    ESTUDO IN SILICO DO FLAVONOIDE ANTITROMBÓTICO TERNATIN, PRESENTE NOS CAPÍTULOS FLORAIS DE EGLETES VISCOSA LESS "MACELA-DA-TERRA"
    Subjects: “...HOMO. LUMO. MESP. Parametric Method 7. Ternatina....”
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    Article
  9. 9
    Bounding the HL-index of a graph: a majorization approach
    by Gian Paolo Clemente, Alessandra Cornaro
    Published 2016-11-01
    Subjects: “...HOMO-LUMO...”
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    Article
  10. 10
    Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one
    Subjects: “...homo-lumo...”
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    Article
  11. 11
    Synthesis, solid-state fluorescence properties, and computational analysis of novel 2-aminobenzo[4,5]thieno[3,2-d]pyrimidine 5,5-dioxides
    Subjects: “...HOMO/LUMO...”
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    Article
  12. 12
    Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.
    Subjects: “...homo/lumo surfaces...”
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    Article
  13. 13
    Prediction of Binding Sites of Zinc Complex Using Experimental and Computational ModelingApproach
    Subjects: “...Coordination sites, binding, complex, HOMO-LUMO gap, hartreefock....”
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    Article
  14. 14
    Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application
    Subjects: “...homo-lumo...”
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    Article
  15. 15
    Experimental Studies and DFT Calculations of a Novel Molecule Having Thieno[3,2-b]thiophene Fragment
    by Çiğdem Yörür Göreci
    Published 2020-11-01
    Subjects: “...homo-lumo energies...”
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    Article
  16. 16
    (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
    Subjects: “...HOMO–LUMO...”
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    Article
  17. 17
    A comprehensive model for chemical bioavailability and toxicity of organic chemicals based on first principles
    Subjects: “...HOMO-LUMO...”
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    Article
  18. 18
    (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
    Subjects: “...HOMO–LUMO...”
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    Article
  19. 19
    STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH
    Subjects: “...HOMO-LUMO...”
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    Article
  20. 20
    Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one
    Subjects: “...HOMO-LUMO...”
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    Article
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