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Keyword    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: 9246Downloads: 12710
tolbutamide gliclazide density functional theory quantitative structure property relationship
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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: 36Downloads: 159
pKaH Pentazinium Hexazinium DFT & SMDsSAS
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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: 2163Downloads: 5016
Clovamides and derivatives DFT Diastereoisomers Antioxidant Fukui Indices
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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: 8347Downloads: 10141
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: 10019Downloads: 11698
Quantum chemistry Dimerization Imidazopyridinyl-chalcone Reaction mechanism DFT method
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Interaction of Au and Boron Nitride Nanotube: A DFT Study
by Ahad Khan Pyawarai
International Journal of Physics. 2020, 8(2), 42-47. DOI: 10.12691/ijp-8-2-2
Pub. Date: May 12, 2020Views: 9306Downloads: 10758
Nanotubes semiconductors density functional theory
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Synthesis, X­Ray Crystallography and DFT Studies of Ni(II) Complex with Tetradentate
by Salem El-t. Ashoor and Hana B. Shawish
Physics and Materials Chemistry. 2015, 3(1), 7-11. DOI: 10.12691/pmc-3-1-2
Pub. Date: July 22, 2015Views: 30608Downloads: 28968
Nickel (II) complexes X-ray DFT MO HOMO LUMO FMO
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Theoretical Study of Functionalized Nitrogen–Sulfur Heterocycles-Based Corrosion Inhibitors
by Sangaré Kassoum, Coulibaly Bamoro, Seyhi Brahima, Diomandé Sekou and Yao-Kouassi Akoua Philomène
Journal of Materials Physics and Chemistry. 2025, 13(1), 16-21. DOI: 10.12691/jmpc-13-1-3
Pub. Date: November 03, 2025Views: 1014Downloads: 3707
corrosion inhibitors nitrogen–sulfur heterocycles DFT calculation electron transfer
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Structural, Electronic and Mechanical Properties of Re Doped FeMnP0.67A0.33 (A=Ga and Ge): A DFT Study
by Gabriel Kipkemei Chirchir, Winfred Mueni Mulwa and Bamidele Ibrahim Adetunji
International Journal of Physics. 2022, 10(1), 70-78. DOI: 10.12691/ijp-10-1-6
Pub. Date: February 11, 2022Views: 8953Downloads: 9997
DFT doping ductility electronic density of states mechanical stability elastic constants
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Simulating of Boron Atoms Interacting with a (10,0) Carbon Nano Tube: A DFT Study
by Ahad Khan Pyawarai
International Journal of Physics. 2020, 8(1), 29-34. DOI: 10.12691/ijp-8-1-5
Pub. Date: April 19, 2020Views: 10296Downloads: 12325
density functional theory heavily boron-doped carbon nanotubes band structure formation energy cohesive energy
Abstract Full Text PDF (1290 KB) Full Text HTML Full Text ePUB (1936 KB)
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