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of materials fundamentals, behavior and properties. integrative/complementary experimental works that serve to validate, support and extend computational findings. high-throughput techniques – both computational and experimental – for large data set generation, and materials data mining.Join the conversation...
High-throughput (HTP) computational screening has become an emerging tool to finding promising TE materials8,9,10,11. Ricci and Chen et al.12,13 evaluated the electrical transport properties of 48,770 compounds with the constant relaxation time approximation (CRTA), based on the entries from th...
npj Computational Materials volume 5, Article number: 44 (2019) Cite this article 10k Accesses 71 Citations 4 Altmetric Metrics details Abstract Spin defects in semiconducting solids are promising platforms for the realization of quantum bits. At low temperature and in the presence of a large ...
A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented, focusing on their stability and catalytic activity, searching for efficient photocatalysts for hy
Fast prediction of anharmonic vibrational spectra for complex organic molecules Mattia Miotto Lorenzo Monacelli ArticleOpen Access10 Oct 2024 Previouspage page1 page2 page3 … page67 Nextpage npj Computational Materials (npj Comput Mater)ISSN2057-3960(online)...
npj Computational Materials volume 5, Article number: 41 (2019) Cite this article Abstract The Materials Genome Initiative (MGI) advanced a new paradigm for materials discovery and design, namely that the pace of new materials deployment could be accelerated through complementary efforts in theory, ...
The search for new materials requires effective methods for scanning the space of atomic configurations, in which the number is infinite. Here we present an extensive application of a topological network model of solid-state transformations, which enables one to reduce this infinite number to a coun...
The computational prediction of superhard materials would enable the in silico design of compounds that could be used in a wide variety of technological applications. Herein, good agreement was found between experimental Vickers hardnesses, Hv, of a wide
a nano-crack/void is amongst the most basic problem in the field of materials science and engineering. The nanostructural features, such as phase transformation patterns and dislocations, have pronounced effects on the crack/void propagation behavior by altering the stress field around the crack/void...