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 …
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 …
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] 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 …
[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 …
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 …
Estimating pitting descriptors of 316 L stainless steel by machine learning and statistical analysis
A hybrid rule-based/ML approach using linear regression and artificial neural networks
(ANNs) determined pitting corrosion descriptors from high-throughput data obtained with …
(ANNs) determined pitting corrosion descriptors from high-throughput data obtained with …
Chromate-free corrosion protection strategies for magnesium alloys—a review: part III—corrosion inhibitors and combining them with other protection strategies
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 …
[HTML][HTML] Impact of inhibition mechanisms, automation, and computational models on the discovery of organic corrosion inhibitors
The targeted removal of efficient but toxic corrosion inhibitors based on hexavalent
chromium has provided an impetus for discovery of new, more benign organic compounds …
chromium has provided an impetus for discovery of new, more benign organic compounds …