17 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: 852Downloads: 1369
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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: 2727Downloads: 3592
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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: 25172Downloads: 17807
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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: 1797Downloads: 2024
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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: 2744Downloads: 3063
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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: 1891Downloads: 2906
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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: 2944Downloads: 3424
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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: 10625Downloads: 8661
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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: 11388Downloads: 10146
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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: 20001Downloads: 18072
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