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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: 4355Downloads: 5445
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: 6362Downloads: 7766
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: 18244Downloads: 18989
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: 11520Downloads: 11049
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: 30014Downloads: 23329
ASV ASI LPC Mel DFT LPCC MFCC
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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: 3639Downloads: 4000
Tenoxicam corrosion inhibition copper density functional theory (DFT) mass loss technique
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Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method
by Tuo Nanou Tiéba, Kouman Koffi Charles, Dembélé Georges Stéphane, Konaté Bibata, Soro Doh, Kodjo Charles Guillaume and Ziao Nahossé
Journal of Materials Physics and Chemistry. 2023, 11(1), 1-7. DOI: 10.12691/jmpc-11-1-1
Pub. Date: January 16, 2023Views: 3302Downloads: 3526
Thiazine DFT MEP reactivity stability
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Study by Quantum Chemical of Relationship between Electronic Structure and SecA Inhibitory Activity of a Series 5-cyano Thiouracil Derivatives
by Diomandé Sékou, Fanté Bamba, Bédé Affoué Lucie, Kanhounnon Gbèdodé Wilfried, Kpotin Assongba Gaston and Bamba El-Hadji Sawaliho
Journal of Materials Physics and Chemistry. 2022, 10(2), 43-48. DOI: 10.12691/jmpc-10-2-2
Pub. Date: September 27, 2022Views: 3322Downloads: 3577
5-cyano thiouracil QSAR antibacterial activity DFT/B3LYP
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The Elastic Properties of FemnP1−X Ax (A= Si, Se, Sn, In, x = 0.33) Materials: A DFT Study
by Anne Mwende Thirika, Winfred Mueni Mulwa, Nicholus Wambua Makau and Adentuji Bamidele Ibrahim
Journal of Materials Physics and Chemistry. 2022, 10(1), 10-16. DOI: 10.12691/jmpc-10-1-2
Pub. Date: January 23, 2022Views: 5453Downloads: 6132
machinability ductile phase transition hexagonal mechanical stability elastic
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Theoretical Study on Imidazopyridinyl-chalcones based Dimers Mechanism of Formation Using Quantum Chemistry Methods
by Bibata KONATE, Sopi Thomas AFFI, Doh Soro, Kafoumba BAMBA and Nahossé ZIAO
Journal of Materials Physics and Chemistry. 2022, 10(1), 1-9. DOI: 10.12691/jmpc-10-1-1
Pub. Date: December 09, 2021Views: 6605Downloads: 7509
Quantum chemistry Dimerization Imidazopyridinyl-chalcone Reaction mechanism DFT method
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