Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis.
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| Title: | Computational insights into the corrosion inhibition mechanism of hyoscyamine and zonisamide on mild steel: A combined DFT, MD, and NCI analysis. |
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| Authors: | Anadebe VC; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa; Department of Chemical Engineering, Alex Ekwueme Federal University, Ndufu Alike, PMB 1010, Abakaliki, Ebonyi State, Nigeria. Electronic address: anadebe.valentine@funai.edu.ng., Awere CO; Department of Biotechnology, Sci. Campus, Alagappa University, Karaikudi, 630003, Tami Nadu, India., Thakur A; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa; Division of Research and Development, Lovely Professional University, Punjab, 144411, India. Electronic address: thakurabhinay96@gmail.com., Katin KP; National Research Nuclear University, MEPhI, Kashirskoe Shosse 31, Moscow, 115409, Russian Federation., Berdimurodov E; School of Medicine, Central Asian University, Tashkent, 111221, Uzbekistan; University of Tashkent for Applied Sciences, Str. Gavhar 1, Tashkent, 100149, Uzbekistan; Faculty of Chemistry, National University of Uzbekistan, Tashkent, 100034, Uzbekistan., Boublia A; Université de Lorraine, CNRS, L2CM, F-54000, Nancy, France., Alanazi AK; Department of Chemistry, College of Science, Taif University, Taif, Saudi Arabia., Egbosiuba TC; Chemical Engineering Department, Chukwuemeka Odumegwu Ojukwu University, Anambra State, Nigeria; Linda and Bipin Doshi, Chemical Engineering Department, Missouri University of Science and Technology, Rolla, MO, 65409, United States of America., Benguerba Y; Laboratoire de Biopharmacie Et Pharmacotechnie (LBPT), Université Ferhat ABBAS Sétif-1, 19000, Sétif, Algeria. Electronic address: benguerbayacine@yahoo.fr., Ebenso EE; Centre for Materials Science, College of Science, Engineering and Technology, University of South Africa, Johannesburg, 1710, South Africa. Electronic address: ebensee@unisa.ac.za. |
| Source: | Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jan; Vol. 142, pp. 109193. Date of Electronic Publication: 2025 Oct 15. |
| Publication Type: | Journal Article; Research Support, Non-U.S. Gov't |
| Journal Info: | Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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