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Chemical Science

, том 9 , издание 4 , страницы 1022-1030

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Тип публикации: Journal Article

Дата публикации: 2018-01-01

Royal Society of Chemistry (RSC)

Chemical Science

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SJR: 2.138

CiteScore: 12.6

Impact factor: 7.4

ISSN: 20416520, 20416539

DOI: 10.1039/c7sc03961a

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PubMed ID: 29675149

General Chemistry

Краткое описание

The standard paradigm in computational materials science is INPUT: Structure; OUTPUT: Properties, which has yielded many successes but is ill-suited for exploring large areas of chemical and configurational hyperspace.

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Davies D. W. et al. Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure // Chemical Science. 2018. Vol. 9. No. 4. pp. 1022-1030.

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Davies D. W., Butler K., Skelton J. M., Xie C., Oganov A. R., Walsh A. Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure // Chemical Science. 2018. Vol. 9. No. 4. pp. 1022-1030.

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TY - JOUR

DO - 10.1039/c7sc03961a

UR - https://xlink.rsc.org/?DOI=C7SC03961A

TI - Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

T2 - Chemical Science

AU - Davies, Daniel W

AU - Butler, Keith

AU - Skelton, Jonathan M.

AU - Xie, Congwei

AU - Oganov, A. R.

AU - Walsh, Aron

PY - 2018

DA - 2018/01/01

PB - Royal Society of Chemistry (RSC)

SP - 1022-1030

IS - 4

VL - 9

PMID - 29675149

SN - 2041-6520

SN - 2041-6539

ER -

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@article{2018_Davies,

author = {Daniel W Davies and Keith Butler and Jonathan M. Skelton and Congwei Xie and A. R. Oganov and Aron Walsh},

title = {Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure},

journal = {Chemical Science},

year = {2018},

volume = {9},

publisher = {Royal Society of Chemistry (RSC)},

month = {jan},

url = {https://xlink.rsc.org/?DOI=C7SC03961A},

number = {4},

pages = {1022--1030},

doi = {10.1039/c7sc03961a}

}

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Davies, Daniel W., et al. “Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure.” Chemical Science, vol. 9, no. 4, Jan. 2018, pp. 1022-1030. https://xlink.rsc.org/?DOI=C7SC03961A.