11 results for DFT .

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Keyword    DFT

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Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations
American Journal of Materials Science and Engineering. 2020, 8(1), 6-16. DOI: 10.12691/ajmse-8-1-2
Pub. Date: June 22, 2020Views: 9246Downloads: 12710
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Computational Prediction of pKaH of Conjugate Acids Pentazinium (CH2N₅₊) and Hexazinium (HN₆₊) of the Two Hypothetical Molecules Pentazine and Hexazine
World Journal of Chemical Education. 2026, 14(2), 36-39. DOI: 10.12691/wjce-14-2-2
Pub. Date: June 16, 2026Views: 36Downloads: 159
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A Comparative DFT Study of the Chemical Reactivity of Diastereoisomers Cis/trans Clovamides and Derivatives, Isolated from icacina mannii
Journal of Materials Physics and Chemistry. 2025, 13(1), 8-15. DOI: 10.12691/jmpc-13-1-2
Pub. Date: June 26, 2025Views: 2163Downloads: 5016
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The Elastic Properties of FemnP1−X Ax (A= Si, Se, Sn, In, x = 0.33) Materials: A DFT Study
Journal of Materials Physics and Chemistry. 2022, 10(1), 10-16. DOI: 10.12691/jmpc-10-1-2
Pub. Date: January 23, 2022Views: 8347Downloads: 10141
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Theoretical Study on Imidazopyridinyl-chalcones based Dimers Mechanism of Formation Using Quantum Chemistry Methods
Journal of Materials Physics and Chemistry. 2022, 10(1), 1-9. DOI: 10.12691/jmpc-10-1-1
Pub. Date: December 09, 2021Views: 10019Downloads: 11698
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Interaction of Au and Boron Nitride Nanotube: A DFT Study
International Journal of Physics. 2020, 8(2), 42-47. DOI: 10.12691/ijp-8-2-2
Pub. Date: May 12, 2020Views: 9306Downloads: 10758
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Synthesis, X­Ray Crystallography and DFT Studies of Ni(II) Complex with Tetradentate
Physics and Materials Chemistry. 2015, 3(1), 7-11. DOI: 10.12691/pmc-3-1-2
Pub. Date: July 22, 2015Views: 30608Downloads: 28968
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Theoretical Study of Functionalized Nitrogen–Sulfur Heterocycles-Based Corrosion Inhibitors
Journal of Materials Physics and Chemistry. 2025, 13(1), 16-21. DOI: 10.12691/jmpc-13-1-3
Pub. Date: November 03, 2025Views: 1014Downloads: 3707
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Structural, Electronic and Mechanical Properties of Re Doped FeMnP0.67A0.33 (A=Ga and Ge): A DFT Study
International Journal of Physics. 2022, 10(1), 70-78. DOI: 10.12691/ijp-10-1-6
Pub. Date: February 11, 2022Views: 8953Downloads: 9997
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Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study
International Journal of Physics. 2020, 8(1), 29-34. DOI: 10.12691/ijp-8-1-5
Pub. Date: April 19, 2020Views: 10296Downloads: 12325
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