Journals A-Z
All Subjects
Free Journals
sciepub.com

30 results for DFT.

Parameters for your search query:
Keyword    DFT

Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 6378Downloads: 8557
linear alkylbenzene sulfonate metasulfonate position influence chemical stability DFT
Abstract Full Text PDF (277 KB) Full Text HTML Full Text ePUB (531 KB)
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 8345Downloads: 10885
tolbutamide gliclazide density functional theory quantitative structure property relationship
Abstract Full Text PDF (492 KB) Full Text HTML Full Text ePUB (761 KB)
Figure of 4
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 22481Downloads: 24571
DFT H2 Pt-functionalized graphene hydrogen storage capacity NH radical
Abstract Full Text PDF (727 KB) Full Text HTML Full Text ePUB (1485 KB)
Figure of 7
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 13482Downloads: 13673
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
Abstract Full Text PDF (917 KB) Full Text HTML Full Text ePUB (1402 KB)
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 32848Downloads: 27035
ASV ASI LPC Mel DFT LPCC MFCC
Abstract Full Text PDF (113 KB) Full Text HTML Full Text ePUB (111 KB)
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 524Downloads: 2757
Methyl acetate Second order DFT
Abstract Full Text PDF (199 KB) Full Text HTML Full Text ePUB (104 KB)
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 1498Downloads: 2740
Clovamides and derivatives DFT Diastereoisomers Antioxidant Fukui Indices
Abstract Full Text PDF (449 KB) Full Text HTML Full Text ePUB (830 KB)
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 6569Downloads: 7252
Tenoxicam corrosion inhibition copper density functional theory (DFT) mass loss technique
Abstract Full Text PDF (384 KB) Full Text HTML Full Text ePUB (937 KB)
Figure of 10
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 4824Downloads: 5243
Thiazine DFT MEP reactivity stability
Abstract Full Text PDF (287 KB) Full Text HTML Full Text ePUB (359 KB)
Figure of 1
Open AccessArticle
Export: RIS | BibTeX | EndNote
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: 5237Downloads: 5788
5-cyano thiouracil QSAR antibacterial activity DFT/B3LYP
Abstract Full Text PDF (302 KB) Full Text HTML Full Text ePUB (552 KB)
Figure of 4
Results: sort by Relevance

Filter by

Date

Published between:

and

Subjects

Journals

Article Types