Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

Maleev AV; Zhitkov IK; Rau VG

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Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

机译：通过填料的离散建模方法生成杂分子化合物的晶体结构

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Within the method of discrete modeling of packings, an algorithm of generation of possible crystal structures of heteromolecular compounds containing two or three molecules in the primitive unit cell, one of which has an arbitrary shape and the other (two others) has a shape close to spherical, is proposed. On the basis of this algorithm, a software package for personal computers is developed. This package has been approved for a number of compounds, investigated previously by X-ray diffraction analysis. The results of generation of structures of five compounds-four organic salts (with one or two spherical anions) and one solvate-are represented. (C) 2005 Pleiades Publishing, Inc.

机译：在填充物的离散建模方法中，一种算法是在原始晶胞中生成包含两个或三个分子的杂分子化合物的可能晶体结构的算法，其中一个具有任意形状，另一个（具有两个）的形状接近球形，建议。基于该算法，开发了用于个人计算机的软件包。该包装已被批准用于多种化合物，先前已通过X射线衍射分析对其进行了研究。表示了五种化合物的结构生成结果-四种有机盐（带有一个或两个球形阴离子）和一种溶剂化物。（C）2005年Pleiades Publishing，Inc.

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《Crystallography reports》 |2005年第5期|共8页
作者
Maleev AV; Zhitkov IK; Rau VG;
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正文语种 eng
中图分类晶体学;
关键词
DIFFRACTION; DERIVATIVES; MOLECULES;

机译：衍射;导数;分子;

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1. Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings [J] . Maleev AV, Zhitkov IK, Rau VG Crystallography reports . 2005,第5期

机译：通过填料的离散建模方法生成杂分子化合物的晶体结构
2. Morphogenesis of Crystal Structures in the Discrete Modeling of Packings [J] . V. G. Rau, V. G. Zhuravlev, T. F. Rau, Crystallography reports . 2002,第5期

机译：包装的离散建模中晶体结构的形态发生
3. Design of crystal packings of styrylheterocycles and [2+2] photocycloaddition reactions in their single crystals 7. Crystal structures of 4-styrylpyridine hydroperchlorates and solid-state [2+2] autophotocyeloaddition reactions of these compounds [J] . L. G. Kuzmina, A. I. Vedernikov, S. K. Sazonov Russian Chemical Bulletin . 2011,第8期

机译：苯乙烯杂环的晶体堆积设计和单晶中的[2 + 2]光环加成反应7. 4-苯乙烯基吡啶高氯酸盐的晶体结构和这些化合物的固态[2 + 2]自光环加成反应
4. Packing Models for Multi-Domain Biomolecular Structures in Crystals with P2_12_12_1 Space-Group Symmetry [C] . Yan Yan, Gregory S. Chirikjian AAAI Workshop on Artificial Intelligence and Robotics Methods in Computational Biology . 2013

机译：具有P2_12_12_1空间组对称性的晶体中多域生物分子结构的包装模型
5. Understanding the Deformation Mechanisms in Nanostructured Metals by a Novel Discrete Crystal Plasticity Finite Element Model [D] . Yuan, Rui. 2017

机译：一种通过新型离散晶体可塑性有限元模型理解纳米结构金属中的变形机制
6. Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al6Pd [O] . Linus Pauling 1989

机译：金属间化合物的二十面体和十面体准晶体是立方或正交晶体的多个孪晶由立方密堆积或体心堆积中具有二十面体点群对称的非常大的原子络合物组成：十方Al6Pd结构
7. Icosahedral and decagonal quasicrystals of intermetallic compounds are multiple twins of cubic or orthorhombic crystals composed of very large atomic complexes with icosahedral point-group symmetry in cubic close packing or body-centered packing: Structure of decagonal Al6Pd [O] . Pauling, Linus 1989

机译：金属间化合物的二十面体和十面体准晶体是立方或正交晶体的多个孪晶，由立方密堆积或体心堆积中具有二十面体点群对称的非常大的原子络合物组成：十方Al6Pd结构

Generation of crystal structures of heteromolecular compounds by the method of discrete modeling of packings

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