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Journal of Adhesion Science and Technology Volume 37, 2023 - Issue 12
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Original Articles

Intrinsic electronic property and adsorption of organic molecules on specific iron surface: an ab initio DFT and DFTB study

Manilal Murmua Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Durgapur, IndiaORCID Iconhttps://orcid.org/0000-0002-1546-4882
ORCID Icon,
Sourav Kr. Sahab Department of Materials Science and Engineering, Pusan National University, Busan, Republic of KoreaORCID Iconhttps://orcid.org/0000-0001-6514-293X
ORCID Icon,
Lei Guoc School of Material and Chemical Engineering, Tongren University, Tongren, ChinaORCID Iconhttps://orcid.org/0000-0001-7849-9583
ORCID Icon,
Naresh Chandra Murmua Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Durgapur, India
&
Priyabrata Banerjeea Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Durgapur, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-3009-5894
ORCID Icon
Pages 1837-1855 | Received 08 Mar 2022, Accepted 29 Jun 2022, Published online: 18 Jul 2022

Citations (9)

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Sukdeb Mandal, Sanjukta Zamindar, Surya Sarkar, Manilal Murmu, Lei Guo, Savaş Kaya, Harish Hirani & Priyabrata Banerjee. (2023) Quantum chemical and molecular dynamics simulation approach to investigate adsorption behaviour of organic azo dyes on TiO2 and ZnO surfaces. Journal of Adhesion Science and Technology 37:10, pages 1649-1665.
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Articles from other publishers (8)

Hitler Louis, Benita J. Usun, Ernest C. Agwamba, Ismail O. Amodu, Ededet A. Eno & Adedapo S. Adeyinka. (2023) Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption. Materials Science in Semiconductor Processing 159, pages 107402.
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Chun-Ru Cheng, Uwem O. Edet, Innocent Benjamin, Chinyere U. Okoro, Wilfred Emori, Elizabeth N. Mbim, Obinna C. Godfrey, Francisca O. Nwaokorie, Jenavine O. Mbah, Richard U. Ukpanukpong, Amanda-Lee E. Manicum & Hitler Louis. (2023) Effect of solvation on the molecular structure, vibrational assignment, nature of bonding, and the antiviral drug-like potential of troxerutin against HBV proteins. Journal of the Indian Chemical Society 100:6, pages 100994.
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Manilal Murmu, Sukdeb Mandal, Naresh Chandra Murmu & Priyabrata Banerjee. 2023. Computational Modelling and Simulations for Designing of Corrosion Inhibitors. Computational Modelling and Simulations for Designing of Corrosion Inhibitors 155 182 .
H. Fakhry, M. El Faydy, F. Benhiba, M. Bouassiria, T. Laabaissi, M. Allali, R. Touir, H. Oudda, C. Jama, I. Warad, A. Alsalme & A. Zarrouk. (2022) Experimental, DFT studies and molecular dynamic simulation on the corrosion inhibition of carbon steel in 1 M HCl by two newly synthesized 8-hydroxyquinoline derivatives. Journal of the Indian Chemical Society 99:12, pages 100701.
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Razieh Esfandiarpour, Fatemeh Zamanian, Farideh Badalkhani-Khamseh & Mohammad Reza Hosseini. (2022) Carbon dioxide sensor device based on biphenylene nanotube: A density functional theory study. Computational and Theoretical Chemistry 1218, pages 113939.
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Khodayar Gholivand, Leila Sarmadi-Babaee, Mohammad Faraghi, Farideh Badalkhani-Khamseh & Nasrin Fallah. (2022) Heteroatom-containing phosphoramides as carbon steel corrosion inhibitors: Density functional theory and molecular dynamics simulations. Chemical Physics Impact 5, pages 100099.
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Weixin Guan, Haiding Zhu, Yuanhang Zhang, Xuefeng Ren, Tingli Ma & Anmin Liu. (2022) Molecular structure design and interface behavior of ionic liquids on metal surfaces: A theoretical study. Surfaces and Interfaces 34, pages 102314.
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Attar Kubaib, Predhanekar Mohamed Imran & A. Aathif Basha. (2022) Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries. Computational and Theoretical Chemistry 1217, pages 113934.
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