Recent advances in activating surface reconstruction for the high-efficiency oxygen evolution reaction
A climax in the development of cost-effective and high-efficiency transition metal-based
electrocatalysts has been witnessed recently for sustainable energy and related conversion …
electrocatalysts has been witnessed recently for sustainable energy and related conversion …
High-entropy ceramics
Disordered multicomponent systems, occupying the mostly uncharted centres of phase
diagrams, were proposed in 2004 as innovative materials with promising applications. The …
diagrams, were proposed in 2004 as innovative materials with promising applications. The …
A review of transition metal boride, carbide, pnictide, and chalcogenide water oxidation electrocatalysts
Transition metal borides, carbides, pnictides, and chalcogenides (X-ides) have emerged as
a class of materials for the oxygen evolution reaction (OER). Because of their high earth …
a class of materials for the oxygen evolution reaction (OER). Because of their high earth …
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Abstract The Open Quantum Materials Database (OQMD) is a high-throughput database
currently consisting of nearly 300,000 density functional theory (DFT) total energy …
currently consisting of nearly 300,000 density functional theory (DFT) total energy …
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
We introduce the Computational 2D Materials Database (C2DB), which organises a variety
of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around …
of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around …
Computational 2D materials database: electronic structure of transition-metal dichalcogenides and oxides
FA Rasmussen, KS Thygesen - The Journal of Physical Chemistry …, 2015 - ACS Publications
We present a comprehensive first-principles study of the electronic structure of 51
semiconducting monolayer transition-metal dichalcogenides and-oxides in the 2H and 1T …
semiconducting monolayer transition-metal dichalcogenides and-oxides in the 2H and 1T …
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design
Abstract The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an
integrated infrastructure to accelerate materials discovery and design using density …
integrated infrastructure to accelerate materials discovery and design using density …
The thermodynamic scale of inorganic crystalline metastability
The space of metastable materials offers promising new design opportunities for next-
generation technological materials, such as complex oxides, semiconductors …
generation technological materials, such as complex oxides, semiconductors …
Emerging chalcohalide materials for energy applications
Semiconductors with multiple anions currently provide a new materials platform from which
improved functionality emerges, posing new challenges and opportunities in material …
improved functionality emerges, posing new challenges and opportunities in material …
Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the
identification of unique properties giving rise to exceptional bulk transport properties, and …
identification of unique properties giving rise to exceptional bulk transport properties, and …