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An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs

TitleAn Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs
Publication TypeJournal Article
Year of Publication2017
AuthorsZhu, Z, Wu, P, Wu, SQ, Xu, LH, Xu, YX, Zhao, X, Wang, CZ, Ho, KM
JournalJournal of Physical Chemistry C
Volume121
Pagination11891-11896
Date Published06
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000402775200099
Keywordsbasis-set, chemistry, exploration, Genetic algorithm, lifepo4, Materials Science, minimization, optimization, phosphates, pressure, rechargeable lithium batteries, Technology - Other Topics, total-energy calculations, wave
Abstract

e currently available, demonstrating the reliability of the present methodology and illustrating the promise of the concept of structural motifs.

DOI10.1021/acs.jpcc.7b02486
Custom 1

Exploratory Theory