15 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: 3100Downloads: 4141
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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: 11435Downloads: 11789
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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: 8077Downloads: 7166
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Development of a Predictive Model of the Antidiabetic Activity of a Thiadiazole Molecule Series by Density Functional Theory Method
Journal of Materials Physics and Chemistry. 2022, 10(2), 49-58. DOI: 10.12691/jmpc-10-2-3
Pub. Date: October 16, 2022Views: 114Downloads: 190
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The Substantive Characteristics of Layered PbX (X=S, Se, and Te) Compounds: An ab-inito Investigations
International Journal of Physics. 2022, 10(2), 102-110. DOI: 10.12691/ijp-10-2-3
Pub. Date: April 08, 2022Views: 687Downloads: 3110
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Qualitative and Quantitative Analyses of Synthesized Short-Chain Fatty Acid Phenyl Esters Using Fourier-Transform Infrared Spectroscopy
World Journal of Organic Chemistry. 2021, 9(1), 6-17. DOI: 10.12691/wjoc-9-1-2
Pub. Date: July 08, 2021Views: 4365Downloads: 5231
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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: 2390Downloads: 3547
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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: 3300Downloads: 3884
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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: 9384Downloads: 8757
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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: 11889Downloads: 10794
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