Open Access

Crystal Growth and Design, volume 14, issue 7, pages 3576-3586

Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

Vladislav A. Blatov ^{1, 2}

Alexander P. Shevchenko ¹

Davide M. Proserpio ^{1, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

Samara Center for Theoretical Materials Science (SCTMS), Samara State University, Ac. Pavlov St. 1, Samara 443011, Russia |

Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia |

Università degli Studi di Milano, Dipartimento di Chimica, via C. Golgi 19, 20133 Milano, Italy |

Publication type: Journal Article

Publication date: 2014-06-05

American Chemical Society (ACS)

Journal: Crystal Growth and Design

scimago Q2

SJR: 0.649

CiteScore: 6.3

Impact factor: 3.2

ISSN: 15287483, 15287505

DOI: 10.1021/cg500498k

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General Chemistry

Condensed Matter Physics

General Materials Science

Abstract

Basic concepts of computer topological analysis of crystal structures realized in the current version of the program package ToposPro are considered. Applications of the ToposPro methods to various classes of chemical compounds—coordination polymers, molecular crystals, supramolecular ensembles, inorganic ionic compounds, intermetallics, fast-ion conductors, microporous materials—are illustrated by many examples. It is shown that chemically and crystallographically different structures can be automatically treated in a similar way with the ToposPro approaches.

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Blatov V. A. et al. Applied Topological Analysis of Crystal Structures with the Program Package ToposPro // Crystal Growth and Design. 2014. Vol. 14. No. 7. pp. 3576-3586.

GOST all authors (up to 50) Copy

Blatov V. A., Shevchenko A. P., Proserpio D. M. Applied Topological Analysis of Crystal Structures with the Program Package ToposPro // Crystal Growth and Design. 2014. Vol. 14. No. 7. pp. 3576-3586.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1021/cg500498k

UR - https://doi.org/10.1021/cg500498k

TI - Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

T2 - Crystal Growth and Design

AU - Blatov, Vladislav A.

AU - Shevchenko, Alexander P.

AU - Proserpio, Davide M.

PY - 2014

DA - 2014/06/05

PB - American Chemical Society (ACS)

SP - 3576-3586

IS - 7

VL - 14

SN - 1528-7483

SN - 1528-7505

ER -

BibTex |

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BibTex (up to 50 authors) Copy

@article{2014_Blatov,

author = {Vladislav A. Blatov and Alexander P. Shevchenko and Davide M. Proserpio},

title = {Applied Topological Analysis of Crystal Structures with the Program Package ToposPro},

journal = {Crystal Growth and Design},

year = {2014},

volume = {14},

publisher = {American Chemical Society (ACS)},

month = {jun},

url = {https://doi.org/10.1021/cg500498k},

number = {7},

pages = {3576--3586},

doi = {10.1021/cg500498k}

}

MLA

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MLA Copy

Blatov, Vladislav A., et al. “Applied Topological Analysis of Crystal Structures with the Program Package ToposPro.” Crystal Growth and Design, vol. 14, no. 7, Jun. 2014, pp. 3576-3586. https://doi.org/10.1021/cg500498k.

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Publisher

American Chemical Society (ACS)

Journal

Crystal Growth and Design

scimago Q2

SJR

0.649

CiteScore

6.3

Impact factor

3.2

ISSN

15287483 (Print)

15287505 (Electronic)

Labs

International Research Center for Theoretical Materials Science (ICTM)

Profiles

Blatov, Vladislav A