Zeitschrift fur Kristallographie. Supplement Volume 39 presents the complete Abstracts of all contributions to the 27th Annual Conference of the German Crystallographic Society in Leipzig (Germany) 2019: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift fur Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.

The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. Theoretical chemists have naturally been drawn to these challenges from an academic perspective, while the development of methods for solving the problem of crystal structure prediction has also been motivated by a growing range of applications where reliable structure prediction is sought and could guide experimentation. Crystal structure predictions have been used to study organic molecules such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties, which must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from the cross-fertilisation of ideas and methods in this volume, as well as from bringing theoreticians together with interested experimentalists. The volume will appeal to researchers from computational chemistry, informatics, physics (applying solid state electronic structure methods) and materials science in the development of methods. Applications of the methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods. In this volume the topics covered include: Structure searching methods Crystal structure evaluation: calculating relative stabilities and other criteria Applications of crystal structure prediction - organic molecular structures Applications of crystal structure prediction - inorganic and network structures

The concept of reciprocal space is over 100 years old, and has been of particular use by crystallographers in order to understand the patterns of spots when x-rays are diffracted by crystals. However, it has a much more general use, especially in the physics of the solid state. In order to understand what it is, how to construct it and how to make use of it, it is first necessary to start with the so-called real or direct space and then show how reciprocal space is related to it. Real space describes the objects we see around us, especially with regards to crystals, their physical shapes and symmetries and the arrangements of atoms within: the so-called crystal structure. Reciprocal space on the other hand deals with the crystals as seen through their diffraction images. Indeed, crystallographers are accustomed to working backwards from the diffraction images to the crystal structures, which we call crystal structure solution. In solid state physics, one usually works the other way, starting with reciprocal space to explain various solid-state properties, such as thermal and electrical phenomena. In this book, I start with the crystallographer's point of view of real and reciprocal space and then proceed to develop this in a form suitable for physics applications. Note that while for the crystallographer reciprocal space is a handy means of dealing with diffraction, for the solid-state physicist it is thought of as a way to describe the formation and motion of waves, in which case the physicist thinks of reciprocal space in terms of momentum or wave-vector k-space. This is because, for periodic structures, a characteristic of normal crystals, elementary quantum excitations, e.g. phonons and electrons, can be described both as particles and waves. The treatment given here, will be by necessity brief, but I would hope that this will suffice to lead the reader to build upon the concepts described. I have tried to write this book in a suitable form for both undergraduate and graduate students of what today we call "condensed matter physics".

Multi-component crystalline systems or co-crystals have received tremendous attention from academia and industry alike in the past decade. Applications of co-crystals are varied and are likely to positively impact a wide range of industries dealing with molecular solids. Co-crystallization has been used to improve the properties and performance of materials from pharmaceuticals to energetic materials, as well as for separation of compounds. This book combines co-crystal applications of commercial and practical interest from diverse fields in to a single volume. It also examines effective structural design of co-crystals, and provides insights into practical synthesis and characterization techniques. Providing a useful resource for postgraduate students new to applied co-crystal research and crystal engineering, it will also be of interest to established researchers in academia or industry.

There are more than 20 million chemicals in the literature, with new materials being synthesized each week. Most of these molecules are stable, and the 3-dimensional arrangement of the atoms in the molecules, in the various solids may be determined by routine x-ray crystallography. When this is done, it is found that this vast range of molecules, with varying sizes and shapes can be accommodated by only a handful of solid structures. This limited number of architectures for the packing of molecules of all shapes and sizes, to maximize attractive intermolecular forces and minimizing repulsive intermolecular forces, allows us to develop simple models of what holds the molecules together in the solid. In this volume we look at the origin of the molecular architecture of crystals; a topic that is becoming increasingly important and is often termed, crystal engineering. Such studies are a means of predicting crystal structures, and of designing crystals with particular properties by manipulating the structure and interaction of large molecules. That is, creating new crystal architectures with desired physical characteristics in which the molecules pack together in particular architectures; a subject of particular interest to the pharmaceutical industry.

The field of crystal engineering concerns the design and synthesis of molecular crystals with desired properties. This requires an in-depth understanding of the intermolecular interactions within crystal structures. This new book brings together the latest information and theories about intermolecular bonding, providing an introductory text for graduates. The book is divided into three parts. The first part covers the nature, physical meaning and methods for identification and analysis of intermolecular bonds. The second part explains the different types of bond known to occur in molecular crystals, with each chapter written by a specialist in that specific bond type. The final part discusses the cooperativity effects of different bond types present in one solid. This comprehensive textbook will provide a valuable resource for all students and researchers in the field of crystallography, materials science and supramolecular chemistry.

Dendrimers are hyperbranched molecules with well-defined nanometer-scale dimensions. Important technological applications of these systems, both in biomedicine and materials science, have been recently proposed. Liquid crystal dendrimers are fascinating materials that combine the characteristics of dendrimers with the anisotropic physical behaviour and molecular self-organization typical of liquid crystals. This unique association of physical and chemical properties, together with the possibility of multi-selective functionalization put forward by dendrimers, opens new perspectives for applications. Nuclear magnetic resonance (NMR) is a powerful experimental technique applied in materials science and an important tool to the study of molecular organization and dynamics. This book presents an introduction to dendrimers properties with special insight into liquid crystal dendrimers and a detailed description of the NMR theory and experimental techniques used in the investigation of these materials. It also discusses recent NMR research results on liquid crystal dendrimers, with emphasis on molecular order and dynamics studies. This book introduces the properties of dendrimers, with special insight into liquid crystal dendrimers, and a detailed description of NMR theory and experimental techniques used in the investigation of these materials. It also discusses results of recent NMR research on liquid crystal dendrimers, with an emphasis on molecular order and dynamics studies. Advanced undergraduate and graduate students of physics, chemistry, and materials science and researchers in the fields of dendrimers, liquid crystals, and NMR will find the book extremely useful.

Zeitschrift fur Kristallographie. Supplement Volume 37 presents the complete Abstracts of all contributions to the 25th Annual Conference of the German Crystallographic Society in Karlsruhe (Germany) 2017: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift fur Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.

A photonic crystal fiber (also called microstructure fiber, holey fiber, holeassisted fiber, or micro-structured optical fiber, etc.) is a single material optical fiber which obtains its waveguide properties from an arrangement of very tiny and closely spaced airholes which go through the whole length of the fiber. Unlike the traditional fiber, both the core and cladding are made from the same material in PCFs and light can be well confined and guided properly through the fiber by the mechanism of either total internal reflection (TIR) or photonic band gap (PBG). This book discusses the characteristics, performance and applications of photonic crystals. Chapter One reviews the design characteristics and optical properties. Chapter Two studies band structure of metal/dielectric photonic crystals. Chapter Three describes the splitting method in multicore photonic crystal fiber (PCF). Chapter Four focuses on switches, isolators, circulators, and multifunctional components for optical and THz regions based on 2D photonic crystals with magneto-optical resonators.

This book provides a clear and very broadly based introduction to crystallography, light, X-ray and electron diffraction - a knowledge which is essential to students in a wide range of scientific disciplines but which is otherwise generally covered in subject-specific and more mathematically detailed texts. The text is also designed to appeal to the more general reader since it shows, by historical and biographical references, how the subject has developed from the work and insights of successive generations of crystallographers and scientists. The book shows how an understanding of crystal structures, both inorganic and organic may be built up from simple ideas of atomic and molecular packing. Beginning with (two dimensional) examples of patterns and tilings, the concepts of lattices, symmetry point and space groups are developed. 'Penrose' tilings and quasiperiodic structures are also included. The reciprocal lattice and its importance in understanding the geometry of light, X-ray and electron diffraction patterns is explained in simple terms, leading to Fourier analysis in diffraction, crystal structure determination, image formation and the diffraction-limited resolution in these techniques. Practical X-ray and electron diffraction techniques and their applications are described. A recurring theme is the common principles: the techniques are not treated in isolation. The fourth edition has been revised throughout, and includes new sections on Fourier analysis, Patterson maps, direct methods, charge flipping, group theory in crystallography, and a new chapter on the description of physical properties of crystals by tensors (Chapter 14).

The Atlas-monograph presents a novel approach to the study of the development of snow cover based on its crystal morphology and the fundamental laws of natural symmetry. The Atlas displays more than 320 microphotos of crystals of depth hoar and newly fallen, wind-transported, and small- and medium-grained snow in various mountain and flatland regions of Russia. The principal types of geometrical symmetry are shown along with the phase forms of crystal growth and decomposition and constructive and regressive metamorphism in both loose and dense snow. Illustrated are the morphological features of contact interaction between particles in crystal aggregates under free and tightly packed conditions of growth. Phototables of crystals are furnished with schematics and essential explanatory comments underscoring the most important crystal-morphological features of the hydrothermal fields and the fields of deforming stresses in the snowpack. The presented conceptual model describes the unclosed sublimation-metamorphic evolution cycle of seasonal snow cover and the regional variants of this cycle as its polymorphic (in that number regional) modifications. This model serves as a cornerstone of evolutionary concept. Snow cover is represented as a natural community of the shapes of growing crystals interacting with each other and exposed to environmental influences. It is worked out of the empirical deterministic models describing the sublimation-metamorphic cycle of seasonal snow cover and the polymorphic variants of this cycle. The main driving force of processes yielding an evolutionary row of crystals is the internal interactions within a snow pack. For all that the factor of time (the age of the genetic player) plays a crucial role in sublimation metamorphism. Stadiality of the forms of crystal growth and self-development snow layers are revealed. They are a result of the successive process of superposition of ice crystal-chemical symmetry and dissymmetry of the whole system. Soil-snow-atmosphere, according to the known P. Curie principle. The book is intended for glaciologists and snow scientists employed in the study of the structure of snow cover and in avalanche forecasting as well as for specialists in the field of mineralogical crystallography and crystal growth.

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. Moreover, cutting-edge examples and applications throughout the texts show the relevance of the chemistry being described to current research and industry. Learning features provided in the primers, including questions at the end of every chapter and interactive online MCQs, encourage active learning and promote understanding. Furthermore, frequent diagrams, margin notes, further reading, and glossary definitions all help to enhance a student's understanding of these essential areas of chemistry. This primer provides a succinct account of the technique of X-ray crystallography for determining structure in the solid state. Engaging examples of practical applications are described throughout, emphasising the importance of this field to modern research and industry. Furthermore, end of chapter exercises and online multiple choice questions enable students to test their own understanding of the subject. Online Resource Centre The Online Resource Centre to accompany X-Ray Crystallography features: For registered adopters of the text: * Figures from the book available to download For students: * Downloadable CIF data files * Multiple-choice questions for self-directed learning * Full worked solutions to the end-of-chapter exercises

This book is important because it is the first textbook in an area that has become very popular in recent times. There are around 250 research groups in crystal engineering worldwide today. The subject has been researched for around 40 years but there is still no textbook at the level of senior undergraduates and beginning PhD students. This book is expected to fill this gap.

The writing style is simple, with an adequate number of exercises and problems, and the diagrams are easy to understand. This book consists major areas of the subject, including organic crystals and co-ordination polymers, and can easily form the basis of a 30 to 40 lecture course for senior undergraduates.

Borate2008: Proceedings of the Sixth International Conference on Borate Glasses, Crystals and Melts: new techniques and practical applications held at Himeji, Japan on 18-22 August 2008 A collected volume of papers from the Sixth International Conference, the papers were originally published in Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B: and Glass Technology: European Journal of Glass Science and Technology Part A: The Conference was dedicated to Professor Adrian C. Wright to honour his achievements in glass science, and in particular borate glasses and neutron diffraction.

Crystallography can be studied from two different view-points: one as a mathematical science with its applications both in the instrumental determination of crystal angles and in their mapping or projection; the other chiefly as an observational study with the application of some simple rules that will enable the student to determine the crystalline form with sufficient accuracy for practical purposes in the field or the laboratory. This book concerns itself with the latter, author presenting his notes in the form of lectures given in the Pennsylvania State College for the use of students. A fascinating and comprehensive treatise on the subject, this rare book will greatly appeal to those with a serious interest in Crystallography. This book has been elected for modern republication due to its immense educational value, and is proudly republished here with a new introduction to the subject.

Protein crystallography has become vital to further understanding the structure and function of many complex biological systems. In recent years, structure determination has progressed tremendously however the quality of crystals and data sets can prevent the best results from being obtained. With contributions from world leading researchers whose software are used worldwide, this book provides a coherent approach on how to handle difficult crystallographic data and how to assess its quality. The chapters will cover all key aspects of protein crystallography, from instrumentation and data processing through to model building. This book also addresses challenges that protein crystallographers will face such as dealing with data from microcrystals and multi protein complexes. This book is ideal for both academics and researchers in industry looking for a comprehensive guide to protein crystallography.

Plaiting and braiding have a long history. They encompass decorating hair, weaving and basket-making as well as making knots. So it is surprising that John Gorham seems to have been the first person to have looked at the subject systematically. The main part of this book is a reprint of his 1888 work on plaiting crystal models has been an inspiration to many others working in this field, notably Robert Pargeter and Jean Pedersen. Along with Robert Pargeter and James Brunton's articles in the Mathematical Gazette Gorham's work is here reproduced. The ideas were extensively covered in Mathematical Models by Cundy and Rollett, also reprinted by Tarquin. It is through this book and Pargeter's article that Gorham's techniques have been kept alive. The book itself has been rare and most references to it are only as a result of Pargeter having quoted it as his source. Through this reprint the work can be more widely read and admired by mathematicians, plaiters and crystallographers, as well as historians of science and mathematics.

The question of what is matter has fascinated the human race for thousands of years, and continues to fascinate us today: what is it made of, and how does it behave? Early in our history, the character of natural materials was of critical importance to us, and it is no accident that we date the prehistory of humanity by the materials with which our predecessors made their tools. Tools are one of the more enduring creations of our prehistoric ancestors, and are of particular historical significance as they document the increasing technological sophistication of the human race. From the Stone Age to the Bronze Age to the Iron Age, there was an increasing awareness of the diversity of natural materials, how they could be used, and eventually, how they could be processed in order to provide even more technologically effective materials for our use. This increasing reliance on rocks and minerals required that more and more people be conversant with these materials and their properties. The atomistic theory of the Greeks was a solely philosophical construct, and further development had to await a more sophisticated approach to Science. The first steps in this direction were taken by who else but Isaac Newton (1643-1727 AD). Although his ideas on action at a distance initially referred to planets, he also considered them as applying to atoms, and concluded from physical evidence involving surface tension and viscosity that there must be strong attractions between atoms. In what must be considered as insight of legendary proportions, Roger Joseph Boscovich (1711-1787), a Jesuit mathematician from Croatia, proposed that at very short distances, atoms repulse each other, the repulsion increasing indefinitely as the particles become closer together, whereas at longer distances apart, atoms oscillate between attraction and repulsion. Frank Hawthorne uses the republication of this set of landmark papers as a vehicle to focus on the development of key issues concerning structural connectivity in inorganic solids, of which minerals are a key component, and to look at where we are today in our understanding of crystal structure.