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  1. 1
    Synthesis, Characterization, Antioxidant Activity and Conformational Study of 4-Hydroxychalcone
    Subjects: “...theoretical calculations...”
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  2. 2
    Theoretical Studies on the Tautomerism of 1,5,6,7-Tetrahydro-4H-indazol-4-ones
    Subjects: “...theoretical calculations...”
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  3. 3
    Sinthetic study of some beta-aminoketones using thiazolidine as catalyst
    Subjects: “...mannich reactions, thiazolidines, theoretical calculations...”
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  4. 4
    Mechanosynthesis of Photochromic Oligophenyleneimines: Optical, Electrochemical and Theoretical Studies
    Subjects: “...theoretical calculations...”
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  5. 5
    Enol and Enethiol Occurrence for Some Ketones and Thioketones. Mass Spectrometry and Theoretical Calculations
    Subjects: “...theoretical calculations...”
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  6. 6
    1,3-Dipolar Cycloadditions of N-Benzyl Furfuryl Nitrones with Electron-rich Alkenes
    Subjects: “...theoretical calculations...”
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  7. 7
    Aplicação da química quântica computacional no estudo de processos químicos envolvidos em espectrometria de massas Application of computational quantum chemistry to chemical processes involved in mass spectrometry
    Subjects: “...theoretical calculations...”
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    Article
  8. 8
    On the π Coordination of Organometallic Fullerene Complexes
    Subjects: “...theoretical calculations...”
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  9. 9
    Crystal and Molecular Structures of N-benzyl-C-(2-pyridyl) nitrone and its ZnBr2 Complex. A Study of Their Reactivity
    Subjects: “...Theoretical calculations...”
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  10. 10
    Capture of Fullerenes in Cages and Rings by Forming Metal-π Bond Arene Interactions
    by Citlalli Rios, Bertha Molina, Roberto Salcedo
    Published 2021-06-01
    Subjects: “...theoretical calculations...”
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    Article
  11. 11
    A multi-functional chemosensor for highly selective ratiometric fluorescent detection of silver(I) ion and dual turn-on fluorescent and colorimetric detection of sulfide
    by Ji Hye Kang, Ju Byeong Chae, Cheal Kim
    Published 2018-01-01
    Subjects: “...theoretical calculations...”
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  12. 12
    An Acridine-Based Fluorescent Sensor for Monitoring ClO<sup>−</sup> in Water Samples and Zebrafish
    Subjects: “...theoretical calculations...”
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  13. 13
    Estudo teórico das transições eletrônicas usando métodos simples e sofisticados Theoretical study of electronic transitions using simple and sophisticated methods
    by Nelson H. Morgon
    Published 2013-01-01
    Subjects: “...theoretical calculations...”
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    Article
  14. 14
    Estudo teórico das transições eletrônicas usando métodos simples e sofisticados
    by Nelson H. Morgon
    Published 2013-01-01
    Subjects: “...theoretical calculations...”
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    Article
  15. 15
    Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations
    by Yamei Zeng, Shiwei Lin, Ding Gu, Xiaogan Li
    Published 2018-10-01
    Subjects: “...theoretical calculations...”
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    Article
  16. 16
    Mechanochemical Synthesis of the Catechol-Theophylline Cocrystal: Spectroscopic Characterization and Molecular Structure
    Subjects: “...theoretical calculations...”
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  17. 17
    An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS,7aR,E)-2-ethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride
    Subjects: “...theoretical calculations...”
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  18. 18
    Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics
    Subjects: “...theoretical calculations...”
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  19. 19
    Theoretical Calculations for Highly Selective Direct Heteroarylation Polymerization: New Nitrile-Substituted Dithienyl-Diketopyrrolopyrrole-Based Polymers
    Subjects: “...theoretical calculations...”
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  20. 20
    Theoretical Insights into the Electron Capture Behavior of H2SO4···N2O Complex: A DFT and Molecular Dynamics Study
    by Wei-Hua Wang, Wen-Ling Feng, Wen-Liang Wang, Ping Li
    Published 2018-09-01
    Subjects: “...theoretical calculations...”
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    Article
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