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5 results for density functional theory (DFT).

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Keyword    density functional theory (DFT)

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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: 14119Downloads: 15063
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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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: 7604Downloads: 8902
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: 5392Downloads: 6227
Thiazine DFT MEP reactivity stability
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Cycloreversion of 4H-1,3-Thiazines and Selenazines Analogous: Theoretical Study by The Density Functional Theory (DFT) Method
by Affoué Lucie Bédé, Soleymane Koné, Mawa Koné, Amon Benjamine Assoma, Kicho Denis Yapo, Boka Robert N’Guessan, El Hadji Sawaliho Bamba and Thomas Yao N’Guessan
Journal of Materials Physics and Chemistry. 2018, 6(1), 23-28. DOI: 10.12691/jmpc-6-1-4
Pub. Date: June 11, 2018Views: 16141Downloads: 17187
cycloreversion activation energy (Ea) Intrinsic Reaction Coordinate (IRC) 4H-1 3-thiazines 4H-1 3-selenium
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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
by Widayani, T D K Wungu, S E Marsha and Suprijadi
Journal of Polymer and Biopolymer Physics Chemistry. 2017, 5(1), 10-12. DOI: 10.12691/jpbpc-5-1-2
Pub. Date: September 29, 2017Views: 18581Downloads: 18104
D-glucose template MAA-based molecularly imprinted polymer DFT
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