27 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: 2774Downloads: 3570
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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: 4733Downloads: 5904
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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: 15153Downloads: 15539
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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: 9782Downloads: 9015
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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: 27716Downloads: 20462
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Inhibition Effect of Tenoxicam on Copper Corrosion in HNO3: Experimental Study and DFT
American Journal of Materials Science and Engineering. 2023, 11(1), 7-15. DOI: 10.12691/ajmse-11-1-2
Pub. Date: March 07, 2023Views: 1787Downloads: 2071
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Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method
Journal of Materials Physics and Chemistry. 2023, 11(1), 1-7. DOI: 10.12691/jmpc-11-1-1
Pub. Date: January 16, 2023Views: 1750Downloads: 2038
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Study by Quantum Chemical of Relationship between Electronic Structure and SecA Inhibitory Activity of a Series 5-cyano Thiouracil Derivatives
Journal of Materials Physics and Chemistry. 2022, 10(2), 43-48. DOI: 10.12691/jmpc-10-2-2
Pub. Date: September 27, 2022Views: 1695Downloads: 1934
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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: 3703Downloads: 4129
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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: 4742Downloads: 5304
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