Zobrazeno 1 - 10
of 240
pro vyhledávání: '"Crystal structure database"'
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Dipendra Jha, Logan Ward, Arindam Paul, Wei-keng Liao, Alok Choudhary, Chris Wolverton, Ankit Agrawal
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-13 (2018)
Abstract Conventional machine learning approaches for predicting material properties from elemental compositions have emphasized the importance of leveraging domain knowledge when designing model inputs. Here, we demonstrate that by using a deep lear
Externí odkaz:
https://doaj.org/article/91d0cbe550334e66bd4c6aaf25de24d9
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-17 (2018)
Abstract Computer descriptions of chemical molecular connectivity are necessary for searching chemical databases and for predicting chemical properties from molecular structure. In this article, the ongoing work to describe the chemical connectivity
Externí odkaz:
https://doaj.org/article/62a04dbb05084ac9a70da5f579a0a202
Autor:
Sheng Gong, Tian Xie, Prashun Gorai, Jeffrey C. Grossman, Ran He, Taishan Zhu, Kornelius Nielsch
Publikováno v:
Energy & Environmental Science. 14:3559-3566
Thermoelectric power generation represents a promising approach to utilize waste heat. The most effective thermoelectric materials exhibit low thermal conductivity κ. However, less than 5% out of about 105 synthesized inorganic materials are documen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3012ad005816a8d31f859c7afc4ac89e
https://doi.org/10.1039/d1ee00442e
https://doi.org/10.1039/d1ee00442e
Autor:
Sathya R. Chitturi, Vivek Thampy, Christopher J. Tassone, Evan J. Reed, Richard C. Walroth, Daniel Ratner, Kevin H. Stone, Mike Dunne
Publikováno v:
Journal of Applied Crystallography
A method is introduced to determine lattice parameters using machine learning. Analysis is presented of the impact of experimental conditions on machine learning prediction, and possibilities for automated unit-cell solution are explored.
A key
A key
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::079128cd0318a3f52a4da58a4d798958
http://europepmc.org/articles/PMC8662964
http://europepmc.org/articles/PMC8662964
Autor:
Abhik Chakraborty, Raksha Sharma
Publikováno v:
The Visual Computer. 38:1275-1282
The experimental purpose of X-ray diffraction is to analyze crystalline material structure at the atomic and molecular levels. Such experiments are known as X-ray crystallography. Traditionally, human experts do it with some domain knowledge. X-ray c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa0e0dbfc42ba41fa445156b3c7594e4
https://doi.org/10.1007/s00371-021-02165-8
https://doi.org/10.1007/s00371-021-02165-8
Publikováno v:
Acta Crystallographica Section E: Crystallographic Communications
Acta Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 7, Pp 734-738 (2021)
Acta Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 7, Pp 734-738 (2021)
The new silver carbonate iodide, Ag10(CO3)3I4, comprises layers of I atoms, Ag atoms, and CO3 groups stacked along [10].
The title silver carbonate iodide, Ag10(CO3)3I4, decasilver(I) tris(carbonate) tetraiodide, was recently reported as a
The title silver carbonate iodide, Ag10(CO3)3I4, decasilver(I) tris(carbonate) tetraiodide, was recently reported as a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50bd93cbc16c08d7483f5675ed4968f4
http://europepmc.org/articles/PMC8382059
http://europepmc.org/articles/PMC8382059
Intermolecular Non-Covalent Carbon-Bonding Interactions with Methyl Groups: A CSD, PDB and DFT Study
Autor:
Tiddo J. Mooibroek
Publikováno v:
Molecules, Vol 24, Iss 18, p 3370 (2019)
A systematic evaluation of the CSD and the PDB in conjunction with DFT calculations reveal that non-covalent Carbon-bonding interactions with X−CH3 can be weakly directional in the solid state (P ≤ 1.5) when X = N or O. This is comparable to very
Externí odkaz:
https://doaj.org/article/0a1545f8c2d74aeaba847683c80200db
Publikováno v:
Journal of Materials Chemistry A. 9:18564-18575
Discovering high-energy cathode materials is critical to construct K-ion batteries for practical applications. Owing to the great success of layered oxides in Li- and Na-ion systems, K layered cathodes have also been investigated in recent years. How
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::069e75c6d4d730a11a33d2e4a52021b3
https://doi.org/10.1039/d1ta05300k
https://doi.org/10.1039/d1ta05300k
Publikováno v:
Chemistry of Materials. 32:6697-6705
The inorganic crystal structure database (ICSD) lists no quaternary sulfide in its Ba-Li-Al-S compositional space. We discovered a novel quaternary sulfide, Ba2LiAlS4, by screening the Ba-Li-Al-S c...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d0ccb0fd34b101eae6d20b036002acf
https://doi.org/10.1021/acs.chemmater.0c02243
https://doi.org/10.1021/acs.chemmater.0c02243