17 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: 1447Downloads: 1277
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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: 7658Downloads: 6538
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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: 6060Downloads: 3899
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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: 22948Downloads: 15241
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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: 1689Downloads: 1392
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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: 7428Downloads: 5729
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PlasmodiumResistance to Antimalarial Drugs: Functional Theory of Density (DFT) Study of the Stability and Reactivity of Heme-Artemisinin Adducts
Journal of Materials Physics and Chemistry. 2018, 6(1), 17-22. DOI: 10.12691/jmpc-6-1-3
Pub. Date: May 10, 2018Views: 8799Downloads: 6147
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Study of Target Recognition of MAA-based Molecularly Imprinted Polymer (MIP) Using Density Functional Theory (DFT) Computation on the Interaction of Methacrylic Acid (MAA)-D-Glucose
Journal of Polymer and Biopolymer Physics Chemistry. 2017, 5(1), 10-12. DOI: 10.12691/jpbpc-5-1-2
Pub. Date: September 29, 2017Views: 9299Downloads: 7179
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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: 17588Downloads: 15189
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Water and Dioxide Carbon Effects on Di or Tri Saccharides Degradation by Density Functional Theory at Level: B3LYP/6-311++G (d, p)
Journal of Materials Physics and Chemistry. 2021, 9(1), 1-8. DOI: 10.12691/jmpc-9-1-1
Pub. Date: February 03, 2021Views: 54Downloads: 143
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