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Physics-inspired structural representations for molecules and materials
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 …
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 …
critical controversial points regarding the Mg corrosion behaviour, and updates some efforts …
Sustainable aqueous metal-air batteries: An insight into electrolyte system
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 …
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 …
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?
The often used simplistic correlations between molecular electronic parameters and
experimentally determined corrosion inhibition efficiencies are critically evaluated for a set of …
experimentally determined corrosion inhibition efficiencies are critically evaluated for a set of …
High-energy and durable aqueous magnesium batteries: Recent advances and perspectives
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 …
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 …
Owing to the unique active corrosion protection characteristic of hexavalent chromium-
based systems, they have been projected to be highly effective solutions against the …
based systems, they have been projected to be highly effective solutions against the …
Laying the experimental foundation for corrosion inhibitor discovery through machine learning
Creating durable, eco-friendly coatings for long-term corrosion protection requires
innovative strategies to streamline design and development processes, conserve resources …
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
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 …
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
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 …
concentrations based on 1241 data from 184 research papers, a performance prediction …