23 results for DFT.

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Keyword    DFT

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Predictive Study of the Influence of the Position of the Sulfonate Substituent on the Chemical Stability of Some Linear Alkylbenzene Sulfonate Isomers
Journal of Materials Physics and Chemistry. 2021, 9(2), 70-76. DOI: 10.12691/jmpc-9-2-5
Pub. Date: November 10, 2021Views: 1118Downloads: 1730
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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: 2967Downloads: 3950
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First Principle Study of the Physical Properties of Platinum (Pt) Decorated Graphene and NH2 Doped Pt-decorated Graphene; Effect on Hydrogen Storage
American Journal of Nanomaterials. 2019, 7(1), 30-38. DOI: 10.12691/ajn-7-1-4
Pub. Date: July 29, 2019Views: 12068Downloads: 12290
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Botulinum Toxin Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis
Journal of Mechanical Design and Vibration. 2019, 7(1), 1-15. DOI: 10.12691/jmdv-7-1-1
Pub. Date: June 23, 2019Views: 7927Downloads: 6969
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Mel-Frequency Cepstral Coefficient (MFCC) - a Novel Method for Speaker Recognition
Digital Technologies. 2015, 1(1), 1-3. DOI: 10.12691/dt-1-1-1
Pub. Date: August 19, 2014Views: 25616Downloads: 18282
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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: 2084Downloads: 2467
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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: 3058Downloads: 3550
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Numerical Study of Density Functional Theory of Multi-electronic Atoms: Case of Carbon and Helium
American Journal of Nanomaterials. 2021, 9(1), 12-22. DOI: 10.12691/ajn-9-1-2
Pub. Date: April 12, 2021Views: 2215Downloads: 3316
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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: 3165Downloads: 3701
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Cycloreversion of 4H-1,3-Thiazines and Selenazines Analogous: Theoretical Study by The Density Functional Theory (DFT) Method
Journal of Materials Physics and Chemistry. 2018, 6(1), 23-28. DOI: 10.12691/jmpc-6-1-4
Pub. Date: June 11, 2018Views: 9208Downloads: 8517
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