Standard

Complexity parameters for molecular solids. / Banaru, Alexander M.; Aksenov, Sergey M.; Krivovichev, Sergey V.

In: Symmetry, Vol. 13, No. 8, 1399, 01.08.2021.

Research output: Contribution to journal › Article › peer-review

Harvard

Banaru, AM, Aksenov, SM & Krivovichev, SV 2021, 'Complexity parameters for molecular solids', Symmetry, vol. 13, no. 8, 1399. https://doi.org/10.3390/sym13081399

APA

Banaru, A. M., Aksenov, S. M., & Krivovichev, S. V. (2021). Complexity parameters for molecular solids. Symmetry, 13(8), [1399]. https://doi.org/10.3390/sym13081399

Vancouver

Banaru AM, Aksenov SM, Krivovichev SV. Complexity parameters for molecular solids. Symmetry. 2021 Aug 1;13(8). 1399. https://doi.org/10.3390/sym13081399

Author

Banaru, Alexander M. ; Aksenov, Sergey M. ; Krivovichev, Sergey V. / Complexity parameters for molecular solids. In: Symmetry. 2021 ; Vol. 13, No. 8.

BibTeX

@article{aed9a23f48944e5fa137fa256c444c68,
title = "Complexity parameters for molecular solids",
abstract = "Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (HmolNet, HmolNet,tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures.",
keywords = "Complexity, Coordination number, Crystal structure, Crystallographic net, Information measure, complexity, CRYSTAL-STRUCTURES, information measure, REFINEMENT, SYMMETRY, DATABASE, coordination number, crystal structure, crystallographic net, CONFIGURATIONAL ENTROPY",
author = "Banaru, {Alexander M.} and Aksenov, {Sergey M.} and Krivovichev, {Sergey V.}",
note = "Banaru, A.M.; Aksenov, S.M.; Krivovichev, S.V. Complexity Parameters for Molecular Solids. Symmetry 2021, 13, 1399. https://doi.org/10.3390/sym13081399",
year = "2021",
month = aug,
day = "1",
doi = "10.3390/sym13081399",
language = "English",
volume = "13",
journal = "Symmetry",
issn = "2073-8994",
publisher = "MDPI AG",
number = "8",

}

RIS

TY - JOUR

T1 - Complexity parameters for molecular solids

AU - Banaru, Alexander M.

AU - Aksenov, Sergey M.

AU - Krivovichev, Sergey V.

N1 - Banaru, A.M.; Aksenov, S.M.; Krivovichev, S.V. Complexity Parameters for Molecular Solids. Symmetry 2021, 13, 1399. https://doi.org/10.3390/sym13081399

PY - 2021/8/1

Y1 - 2021/8/1

N2 - Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (HmolNet, HmolNet,tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures.

AB - Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (HmolNet, HmolNet,tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures.

KW - Complexity

KW - Coordination number

KW - Crystal structure

KW - Crystallographic net

KW - Information measure

KW - complexity

KW - CRYSTAL-STRUCTURES

KW - information measure

KW - REFINEMENT

KW - SYMMETRY

KW - DATABASE

KW - coordination number

KW - crystal structure

KW - crystallographic net

KW - CONFIGURATIONAL ENTROPY

UR - http://www.scopus.com/inward/record.url?scp=85112626173&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/9e4abf38-e4c7-349b-977c-66f49a489c86/

U2 - 10.3390/sym13081399

DO - 10.3390/sym13081399

M3 - Article

AN - SCOPUS:85112626173

VL - 13

JO - Symmetry

JF - Symmetry

SN - 2073-8994

IS - 8

M1 - 1399

ER -

ID: 88647399