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Open Access Research Article
Open Access Research Article

Investigation of dual atom doped single-layer MoS2 for electrochemical reduction of carbon dioxide by first-principle calculations and machine-learning

Open Access Research Article
Open Access Research Article

Physics infused machine learning force fields for 2D materials monolayers

Open Access Research Article
Open Access Research Article

Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe3@NxC20-x (x = 0~4): a DFT exploration

This article belongs to the Special Issue Topic: Theory-Assisted Developing Electrocatalysis
Open Access Review
Open Access Review

Recent advances in the interface structure prediction for heteromaterial systems

Open Access Research Article
Open Access Research Article

Understanding oxidation resistance of Pt-based alloys through computations of Ellingham diagrams with experimental verifications

Open Access Review
Open Access Review

Characterizing the wetting behavior of 2D materials: a review

Open Access Research Article
Open Access Research Article

Machine learning for prediction of CO2/N2/H2O selective adsorption and separation in metal-zeolites

Open Access Review
Open Access Review

Recent advances and applications of machine learning in electrocatalysis

Open Access Research Article
Open Access Research Article

Effects of solutes on thermodynamic properties of (TMZrU)C (TM = Ta, Y) medium-entropy carbides: a first-principles study

Open Access Review
Open Access Review

Virtual sample generation in machine learning assisted materials design and discovery

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Journal of Materials Informatics
ISSN 2770-372X (Online)
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https://www.portico.org/publishers/oae/