Heterocyclic biomolecules as green corrosion inhibitors

MA Quraishi, DS Chauhan, VS Saji - Journal of Molecular Liquids, 2021‏ - Elsevier
Bioinspired heterocyclic organic molecules have high significance as potential substitutes to
the existing inhibitor chemistries, which are considered toxic and costly. Here, we provided a …

Advancement of corrosion inhibitor system through N-heterocyclic compounds: a review

Sheetal, R Batra, AK Singh, M Singh… - Corrosion …, 2023‏ - journals.sagepub.com
Organic compounds containing heteroatoms have been comprehended to exhibit a
remarkable tendency towards corrosion mitigation. This corrosion mitigating tendency is …

A machine learning approach to predict the efficiency of corrosion inhibition by natural product-based organic inhibitors

M Akrom, S Rustad, HK Dipojono - Physica Scripta, 2024‏ - iopscience.iop.org
This paper presents a quantitative structure–property relationship (QSPR)-based machine
learning (ML) framework designed for predicting corrosion inhibition efficiency (CIE) values …

Prediction of Anti-Corrosion performance of new triazole derivatives via Machine learning

M Akrom, S Rustad, HK Dipojono - Computational and Theoretical …, 2024‏ - Elsevier
This paper endeavors to present an in-depth investigation into the corrosion inhibition
efficiency (CIE) of novel triazole derivatives serving as corrosion inhibitors. Among the array …

A combined molecular dynamics simulation, DFT calculations, and experimental study of the adsorption of Rhodamine B dye on kaolinite and hydroxyapatite in …

AA El Hassani, K Tanji, I El Mrabet, Y Fahoul… - Surfaces and …, 2023‏ - Elsevier
The adsorption efficiency of Rhodamine B (RhB) onto the natural kaolinite and
hydroxyapatite (HAP) was investigated. Both adsorbents were characterized using XRD …

Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

M Chalkha, AA el Hassani, A Nakkabi, B Tüzün… - Journal of Molecular …, 2023‏ - Elsevier
In the present work we report the experimental and computational investigations of (2-
aminophenyl)[4-(4-chlorophenyl)-1, 3-diphenyl-1H-pyrazol-5-yl] methanone (C 28 H 20 ClN …

Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: Adsorption on Cu (111) surface using quantum chemical calculations and …

H Bourzi, R Oukhrib, B El Ibrahimi, H Abou Oualid… - Surface Science, 2020‏ - Elsevier
Herein, four tetrazole derivatives namely 1, 2, 3, 4-tetrazole (TZ), 5-amino-1, 2, 3, 4-tetrazole
(ATZ), 1-phenyl-1, 2, 3, 4-tetrazole (PTZ) and 1-phenyl-5-mercapto-1, 2, 3, 4-tetrazole …

[HTML][HTML] A feature restoration for machine learning on anti-corrosion materials

S Rustad, M Akrom, T Sutojo, HK Dipojono - Case Studies in Chemical and …, 2024‏ - Elsevier
Materials informatics often struggles with small datasets. Our study introduces the Gaussian
Mixture Model Virtual Sample Generation (GMM-VSG) approach to enhance feature …

[PDF][PDF] Optimization of polynomial functions on the NuSVR algorithm based on machine learning: case studies on regression datasets

S Budi, M Akrom, GA Trisnapradika… - Scientific Journal …, 2023‏ - pdfs.semanticscholar.org
Purpose: Experimental studies are usually costly, time-consuming, and resource-intensive
when it comes to investigating prospective corrosion inhibitor compounds. Machine learning …