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  1. 41
    On the prediction of partition coefficients using the statistical associating fluid theory underpinned by quantum mechanical calculations
    by Hassan, Abdihakim
    Published 2016
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  2. 42
    Synthesized a New Organic Compound’s Cytotoxic Activity Quantum Mechanics Calculations and Docking Studies
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    Article
  3. 43
    THE INFLUENCE OF MOLYBDENUM AND TUNGSTEN ON THE CRM-OXIDE CATALYST REACTIVITY IN PROPANE ACTIVATION: A QUANTUM MECHANICS CALCULATION
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    Article
  4. 44
    Synthesis and investigation of nonlinear optical properties of Para Red: Z-scan technique and quantum mechanical calculations
    by Mostaghni Fatemeh, Abed Yasaman
    Published 2018-09-01
    “... with the aim of Z-scan technique and quantum mechanical calculations. The Z-scan experiments were performed...”
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    Article
  5. 45
    Effects of Structure Design of Donor-Acceptor Conjugated Polymers on Photoelectric Properties via Quantum Mechanical Calculations
    by Wei-Ting Lee, 李威霆
    Published 2015
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  6. 46
    Tautomers of 6-thiopurine in low-temperature Ar matrices: FTIR spectroscopy analysis and quantum mechanical calculations
    Subjects: “...Quantum-mechanical calculation...”
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    Article
  7. 47
    I. The mechanism of aminations of halobenzenes. II. Quantum mechanical calculations of electrical effects of substituents in para-substituted anilines
    by Semenow, Dorothy Ann
    Published 1955
    “... of orientations in the reactions of substituted halobenzenes. PART II. Quantum Mechanical Calculations...”
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  8. 48
    Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States
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    Article
  9. 49
    A MONTE CARLO PROCEDURE FOR STATISTICAL MECHANICAL CALCULATIONS IN A RESTRICTED GRAND CANONICAL ENSEMBLE OF LATTICE SYSTEMS
    by CHESNUT, DWAYNE ALLEN
    Published 2007
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  10. 50
    Temperature and saturation histories of sequentially coupled thermal-hydro-mechanical calculation of final nuclear fuel waste repository
    by Pei-jung Wu, 吳佩蓉
    Published 2009
    “... paper. Using the “staggered solution technique” to make coupled of thermal-hydro-mechanical calculations...”
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  11. 51
    Bile salt induced solubilization of methylene blue: Study on methylene blue fluorescence properties and molecular mechanics calculation
    by Susithra Selvam, Ivy Sarkar
    Published 2017-02-01
    “... mechanics calculations were carried out to evaluate the MB–BS association. The estimated heat of formation...”
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    Article
  12. 52
    Study of Metals in Proteins-Deriving parameters for Molecular Dynamic Simulations from Quantum Mechanical calculations of active centers in metalloproteins
    by Levan Tsereteli
    Published 2019
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    Others
  13. 53
    Excited State Dynamics of 8-Vinyldeoxyguanosine in Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations
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    Article
  14. 54
    Peptide bond distortions from planarity: new insights from quantum mechanical calculations and peptide/protein crystal structures.
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    Article
  15. 55
    Degradation study of AIGaN/GaN HEMT through electro-thermo-mechanical calculations and thermo-reflectance measurements
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  16. 56
    Secondary structure determination of insect neuropeptides using high-resolution nuclear magnetic resonance and various molecular mechanics calculations
    by Sunter, Katherine Margaret
    Published 2016
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    Dissertation
  17. 57
    Evaluation of (Z)-5-(Azulen-1-ylmethylene)-2-thioxothiazolidin-4-ones Properties Using Quantum Mechanical Calculations
    Subjects: “...quantum mechanical calculations...”
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    Article
  18. 58
    Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies
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    Article
  19. 59
    Quantum-Mechanical Methods for Quantifying Incorporation of Contaminants in Proximal Minerals
    Subjects: “...quantum-mechanical calculations...”
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    Article
  20. 60
    ASSESSMENT OF THE CORIOLIS FORCE IMPACT ON THE OPERATION OF THE TOWER CRANE SWING MECHANISM
    by Vadim Aleynik, Sergey Repin, Constantine Rulis
    Published 2016-12-01
    Subjects: “...swing mechanism calculation...”
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    Article
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