Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
Тип публикации: Journal Article
Дата публикации: 2019-09-23
scimago Q1
wos Q1
БС1
SJR: 1.183
CiteScore: 8.5
Impact factor: 2.8
ISSN: 00218898, 16005767
PubMed ID:
31636516
General Biochemistry, Genetics and Molecular Biology
Краткое описание
The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
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ГОСТ
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Zagorac D. et al. Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features // Journal of Applied Crystallography. 2019. Vol. 52. No. 5. pp. 918-925.
ГОСТ со всеми авторами (до 50)
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Zagorac D., Müller H., Ruehl S., Zagorac J., Rehme S. Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features // Journal of Applied Crystallography. 2019. Vol. 52. No. 5. pp. 918-925.
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TY - JOUR
DO - 10.1107/s160057671900997x
UR - https://doi.org/10.1107/s160057671900997x
TI - Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features
T2 - Journal of Applied Crystallography
AU - Zagorac, D.
AU - Müller, H
AU - Ruehl, S.
AU - Zagorac, J.
AU - Rehme, S.
PY - 2019
DA - 2019/09/23
PB - International Union of Crystallography (IUCr)
SP - 918-925
IS - 5
VL - 52
PMID - 31636516
SN - 0021-8898
SN - 1600-5767
ER -
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BibTex (до 50 авторов)
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@article{2019_Zagorac,
author = {D. Zagorac and H Müller and S. Ruehl and J. Zagorac and S. Rehme},
title = {Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features},
journal = {Journal of Applied Crystallography},
year = {2019},
volume = {52},
publisher = {International Union of Crystallography (IUCr)},
month = {sep},
url = {https://doi.org/10.1107/s160057671900997x},
number = {5},
pages = {918--925},
doi = {10.1107/s160057671900997x}
}
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MLA
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Zagorac, D., et al. “Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features.” Journal of Applied Crystallography, vol. 52, no. 5, Sep. 2019, pp. 918-925. https://doi.org/10.1107/s160057671900997x.