9 results for density functional theory.

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Keyword    density functional theory

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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: 1135Downloads: 835
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Lipophilicity and QSAR Study of a Series of Makaluvamines by the Method of the Density Functional Theory: B3LYP/6-311++G(d,p)
Journal of Materials Physics and Chemistry. 2019, 7(1), 20-28. DOI: 10.12691/jmpc-7-1-3
Pub. Date: November 12, 2019Views: 5798Downloads: 4611
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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: 5650Downloads: 3367
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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: 7087Downloads: 5242
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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: 8873Downloads: 6612
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Solvent Effects on the [3+2] Cycloaddition of 2-Furfural Oxime and Ethyl Propiolate: Unexpected Change in Regioselectivity
World Journal of Organic Chemistry. 2017, 5(1), 6-10. DOI: 10.12691/wjoc-5-1-2
Pub. Date: July 06, 2017Views: 9131Downloads: 6524
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Density Functional Theory and Semi-empirical Investigations of Amino Tetrahydrofuran Molecules
Physics and Materials Chemistry. 2013, 1(2), 21-26. DOI: 10.12691/pmc-1-2-3
Pub. Date: November 24, 2013Views: 18515Downloads: 13033
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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: 1404Downloads: 1026
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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: 1566Downloads: 1185
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