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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
by Jean Missa Ehouman, Kadjo François Kassi, Georges Stéphane Dembélé, Lamoussa Ouattara, Yafigui Traoré and Nahossé Ziao
Journal of Materials Physics and Chemistry. 2021, 9(2), 70-76. DOI: 10.12691/jmpc-9-2-5
Pub. Date: November 10, 2021Views: 7255Downloads: 11023
linear alkylbenzene sulfonate metasulfonate position influence chemical stability 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
by Mougo André Tigori, Amadou Kouyaté, Assouma Dagri Cyrille, Victorien Kouakou and Paulin Marius Niamien
American Journal of Materials Science and Engineering. 2020, 8(1), 6-16. DOI: 10.12691/ajmse-8-1-2
Pub. Date: June 22, 2020Views: 9438Downloads: 13223
tolbutamide gliclazide density functional theory quantitative structure property relationship
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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
by El Hadji Oumar Gueye, Abdoulaye Ndiaye Dione, Allé Dioum, Baye Modou Ndiaye, Papa Douta Tall and Aboubaker Chédikh Beye
American Journal of Nanomaterials. 2019, 7(1), 30-38. DOI: 10.12691/ajn-7-1-4
Pub. Date: July 29, 2019Views: 25042Downloads: 28968
DFT H2 Pt-functionalized graphene hydrogen storage capacity NH radical
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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
by Alireza Heidari, Jennifer Esposito and Angela Caissutti
Journal of Mechanical Design and Vibration. 2019, 7(1), 1-15. DOI: 10.12691/jmdv-7-1-1
Pub. Date: June 23, 2019Views: 14360Downloads: 15779
Vibronic Structure Vibrational Spectra Analysis Density Functional Theory (DFT) Botulinum Toxin Non–Focal Functions of Becke Correlation Functions of Lee–Yang–Parr Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy
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Mel-Frequency Cepstral Coefficient (MFCC) - a Novel Method for Speaker Recognition
by Asutosh das, Manas Ranjan Jena and Kalyan Kumar Barik
Digital Technologies. 2015, 1(1), 1-3. DOI: 10.12691/dt-1-1-1
Pub. Date: August 19, 2014Views: 34378Downloads: 29401
ASV ASI LPC Mel DFT LPCC MFCC
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Computational Prediction of pKaH of Conjugate Acids Pentazinium (CH2N₅₊) and Hexazinium (HN₆₊) of the Two Hypothetical Molecules Pentazine and Hexazine
by K.B. Shanti Sudha, Sanjeev Rachuru, Jagannadham Vandanapu and Adam A Skelton
World Journal of Chemical Education. 2026, 14(2), 36-39. DOI: 10.12691/wjce-14-2-2
Pub. Date: June 16, 2026Views: 1430Downloads: 1767
pKaH Pentazinium Hexazinium DFT & SMDsSAS
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Theoretical Study of the Toxicity of a Series of Amides Herbicides Using Quantitative Structure-activity Relationships
by DIOMANDE Sékou, DJABAN Akoua Déborah, KONATE Mory Latif and KONE Soleymane
Journal of Materials Physics and Chemistry. 2026, 14(1), 1-10. DOI: 10.12691/jmpc-14-1-1
Pub. Date: May 07, 2026Views: 444Downloads: 1926
Amide herbicide Lethal dose QSAR DFT
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Second Order Rate Constant of Water Assisted Neutral Hydrolysis of Methyl Acetate: Project Based Activity for Post Graduate Students
by Mallelli Murali, Sanjeev Rachuru, Jagannadham Vandanapu, M. Sujatha, K B Shanti Sudha, Devarkonda A. Padmavathi and Adam A Skelton
World Journal of Chemical Education. 2025, 13(4), 98-102. DOI: 10.12691/wjce-13-4-2
Pub. Date: November 13, 2025Views: 1373Downloads: 5909
Methyl acetate Second order DFT
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A Comparative DFT Study of the Chemical Reactivity of Diastereoisomers Cis/trans Clovamides and Derivatives, Isolated from icacina mannii
by N’guessan Kan Lucien Yao, Doh Soro, Kouakou Nobel N’Guessan, Anoubilé Benié, Stephane Dembele, Philomène Akoua Kouassi-Yao and Nahosse Ziao
Journal of Materials Physics and Chemistry. 2025, 13(1), 8-15. DOI: 10.12691/jmpc-13-1-2
Pub. Date: June 26, 2025Views: 2319Downloads: 5401
Clovamides and derivatives DFT Diastereoisomers Antioxidant Fukui Indices
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Inhibition Effect of Tenoxicam on Copper Corrosion in HNO3: Experimental Study and DFT
by Ehouman Ahissan Donatien, Bamba Amara, Toure Hadja, Adou Eric, Kouakou Adjoumani Rodrigue, Mariko Kalifa, Dja Ahemou, Niamien Paulin and Yao Benjamin
American Journal of Materials Science and Engineering. 2023, 11(1), 7-15. DOI: 10.12691/ajmse-11-1-2
Pub. Date: March 07, 2023Views: 8053Downloads: 9696
Tenoxicam corrosion inhibition copper density functional theory (DFT) mass loss technique
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