Zobrazeno 1 - 10
of 3 064
pro vyhledávání: '"CRYSTAL STRUCTURE PREDICTION"'
Publikováno v:
Fundamental Research, Vol 4, Iss 6, Pp 1474-1479 (2024)
In recent decades, pentazolate salts have gained considerable attention as high energy density materials (HEDMs). Using the machine-learning accelerated structure searching method, we predicted four pentazolate salts stabilized with tetravalent metal
Externí odkaz:
https://doaj.org/article/57805c39304c43a3b2f898e271d75c30
Autor:
Debsundar Dey, Suchandan Das, Anik Pal, Santanu Dey, Chandan Kumar Raul, Pritam Mandal, Arghya Chatterjee, Soumya Chatterjee, Manojit Ghosh
Publikováno v:
Journal of Alloys and Metallurgical Systems, Vol 9, Iss , Pp 100144- (2025)
High-entropy alloys (HEAs) are gaining popularity because of their remarkable properties controlled by phases and crystal structures. In addition to that, in the field of material informatics, machine learning (ML) techniques have gained considerable
Externí odkaz:
https://doaj.org/article/3f9cdc0b6bb14150af9be145132afaba
Akademický článek
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Publikováno v:
Results in Physics, Vol 63, Iss , Pp 107880- (2024)
Due to the high melting point, exceptional mechanical properties, and remarkable corrosion resistance exhibited by Al5W, researchers have conducted extensive research on the structural characteristics of Al5W. To identify the lowest energy structures
Externí odkaz:
https://doaj.org/article/c04d654a00744acdac76d007615b543a
Publikováno v:
In Computational Materials Science February 2025 248
Autor:
D.V. Khakimov, T.S. Pivina
Publikováno v:
FirePhysChem, Vol 4, Iss 1, Pp 42-47 (2024)
The results of modeling the structure of compounds 2,4,7,9-tetranitrobenzo[c]cinnoline (1) and 1,2,3,4-tetrazino[5,6-f]pyridazino-1,2,3,4-tetrazine 1,3,7,9-tetra-N-oxides (2) containing a pyridazine core are presented. The structure in the gas phase
Externí odkaz:
https://doaj.org/article/0d87428a4c184d5f9b02095a160a47ce
Publikováno v:
Molecules, Vol 29, Iss 23, p 5634 (2024)
The industrial application of polymer electrolyte membrane fuel cells is limited by the high cost of platinum catalysts. In this study, we developed a one−step synthesis strategy for low−platinum alloy catalysts based on crystal−structure predi
Externí odkaz:
https://doaj.org/article/66d4b727a57f42ec8a0e8d86b5329839
Akademický článek
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Publikováno v:
Energies, Vol 17, Iss 14, p 3591 (2024)
Hydrogen storage materials play a pivotal role in the development of a sustainable hydrogen economy. However, the discovery and optimization of high-performance storage materials remain a significant challenge due to the complex interplay of structur
Externí odkaz:
https://doaj.org/article/f051d102fe8c4f4a926ce5134eb1b482
Autor:
Chunhong Long, Peihao Huang
Publikováno v:
Molecules, Vol 29, Iss 13, p 3155 (2024)
In recent years, the photoelectric conversion efficiency of three–dimensional (3D) perovskites has seen significant improvements. However, the commercial application of 3D perovskites is hindered by stability issues and the toxicity of lead. Two–
Externí odkaz:
https://doaj.org/article/8d8416fb98b44fa1ac153c1831692fcc