Computational discovery of new 2D materials using deep learning generative models
Sign Up to like & getrecommendations! Published in 2021 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.1c01044
Abstract: Two-dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. Although several thousand 2D materials have been screened in existing materials databases,… read more here.
Keywords: learning; computational discovery; new materials; deep learning ... See more keywords
Computational discovery of extremal microstructure families
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DOI: 10.1126/sciadv.aao7005
Abstract: We report the first fully automatic method for discovering microstructure families with extremal physical properties. Modern fabrication techniques, such as additive manufacturing, can be used to create materials with complex custom internal structures. These engineered… read more here.
Keywords: computational discovery; microstructure families; extremal microstructure; discovery extremal ... See more keywords
Large-Scale Computational Discovery of Binding Motifs in tRNA Fragments
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2021.647449
Abstract: Accumulating evidence has suggested that tRNA-derived fragments (tRFs) could be loaded to Argonaute proteins and function as regulatory small RNAs. However, their mode of action remains largely unknown, and investigations of their binding mechanisms have… read more here.
Keywords: large scale; computational discovery; discovery binding; binding mechanisms ... See more keywords
Computational Discovery of New Feasible Crystal Structures in Ce3O3N
Sign Up to like & getrecommendations! Published in 2023 at "Crystals"
DOI: 10.3390/cryst13050774
Abstract: Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods.… read more here.
Keywords: computational discovery; structure; discovery new; structure candidates ... See more keywords