Physics-inspired structural representations for molecules and materials

F Musil, A Grisafi, AP Bartók, C Ortner… - Chemical …, 2021 - ACS Publications
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …

[HTML][HTML] Recently deepened insights regarding Mg corrosion and advanced engineering applications of Mg alloys

GL Song, A Atrens - Journal of Magnesium and Alloys, 2023 - Elsevier
This review summarizes recent insights into the Mg corrosion mechanism, clarifies many
critical controversial points regarding the Mg corrosion behaviour, and updates some efforts …

Sustainable aqueous metal-air batteries: An insight into electrolyte system

L Wang, D Snihirova, M Deng, B Vaghefinazari… - Energy Storage …, 2022 - Elsevier
To meet the growing demand for sustainable and endurable energy sources, various novel
energy conversion and storage systems have emerged and been developed rapidly over …

[HTML][HTML] Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

A Kokalj - Corrosion Science, 2021 - Elsevier
Molecular modeling of corrosion inhibitors has gained momentum in the last decade. This
paper describes various approaches, starting with the so-called MEPTIC (Molecular …

[HTML][HTML] Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

A Kokalj, M Lozinšek, B Kapun, P Taheri, S Neupane… - Corrosion science, 2021 - Elsevier
The often used simplistic correlations between molecular electronic parameters and
experimentally determined corrosion inhibition efficiencies are critically evaluated for a set of …

High-energy and durable aqueous magnesium batteries: Recent advances and perspectives

M Deng, L Wang, B Vaghefinazari, W Xu, C Feiler… - Energy Storage …, 2021 - Elsevier
Aqueous Mg batteries are promising energy storage and conversion systems to cope with
the increasing demand for green, renewable and sustainable energy. Realization of high …

[HTML][HTML] Chromate-free corrosion protection strategies for magnesium alloys—a review: part III—corrosion inhibitors and combining them with other protection …

B Vaghefinazari, E Wierzbicka, P Visser, R Posner… - Materials, 2022 - mdpi.com
Owing to the unique active corrosion protection characteristic of hexavalent chromium-
based systems, they have been projected to be highly effective solutions against the …

Laying the experimental foundation for corrosion inhibitor discovery through machine learning

C Özkan, L Sahlmann, C Feiler… - npj Materials …, 2024 - nature.com
Creating durable, eco-friendly coatings for long-term corrosion protection requires
innovative strategies to streamline design and development processes, conserve resources …

Probing the randomness of the local current distributions of 316 L stainless steel corrosion in NaCl solution

LB Coelho, D Torres, M Bernal, GM Paldino… - Corrosion …, 2023 - Elsevier
This investigation proposes using Scanning Electrochemical Cell Microscopy (SECCM) as a
high throughput tool to collect corrosion activity from randomly probed locations on 316 L …

Data-driven corrosion inhibition efficiency prediction model incorporating 2D–3D molecular graphs and inhibitor concentration

J Ma, J Dai, X Guo, D Fu, L Ma, P Keil, A Mol, D Zhang - Corrosion Science, 2023 - Elsevier
Following the construction of a dataset of cross-category corrosion inhibitors at different
concentrations based on 1241 data from 184 research papers, a performance prediction …