Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

This important book presents a comprehensive account of the techniques & applications of single crystal neutron diffraction in the area of chemical crystallography & molecular structure. Beginning with a brief description of the general principles & the reasons for choosing the technique - the "why" - the book covers the methods for both the production of neutrons & the measurement of their scattering by molecular crystals - the "how" - followed by a detailed survey of past, present & future applications - the "what". The coverage of both steady state & pulsed neutron sources & instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding & weak interactions, organometallics, supramolecular chemistry & crystal engineering, metal hydrides, charge density & pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules. Contents: Crystallography & the Importance of Structural Information; Neutron Scattering; Neutron Diffractometers; Review of Applications I: The Accurate Location of Atoms; Review of Applications II: Hydrogen Bonding & Other Intermolecular Interactions; Review of Applications III: Probing Vibrations & Disorder; Impact on Material Properties & Design; The Future: New Instruments, New Sources, New Techniques. Readership: Students & researchers involved in structural science, especially chemical crystallography.

Crystalline solids with highly structured micro-scale pores are called zeolites. Their well-defined structure and large contact surface make them extremely useful as catalysts. Their most common use is in washing powders. Different features are caused by the shape and size of the pores and the presence of different metals in the crystal structure. Research is conducted both towards better understanding of the relations between form and function and towards identifying new possible uses.This title presents a collection of contributions from internationally renowned researchers in the field of the Science and Technology of micro and mesoporous materials. The aim of the conference is to create an international forum where researchers from academia as well as from industry can discuss ideas and evaluate the impact of zeolites, and other porous materials, on new technologies at the beginning of the new millennium.·Gives the most recent developments in the origin, synthesis and characterisation of zeolitic materials·Outlines the impact and application of zeolites in various industrial processes·An adjourned state of art in the field of zeolites and other porous materials

Polymorphism in chemistry is the existence of multiple crystal structures for one substance. The properties of a substance are determined by its composition and by its structure. This book summarizes and brings up to date the current knowledge and understading of polymorphism of molecular crystals.

This book will take an in-depth look at the technologies, processes, and capabilities to develop and produce "next generation" energetic materials for both commercial and defense applications, including military, mining operations, oil production and well perforation, and construction demolition. It will serve to highlight the critical technologies, latest developments, and the current capability gaps that serve as barriers to military fielding or transition to the commercial marketplace. It will also explain how the processing technologies can be spun out for use in other non-energetics related industries.

The developments in information technology in the last decades of the 20th century have fundamentally changed the way in which scientific information is being communicated and used. A scientific discipline where the impact of these changes has been particularly significant is (bio)chemistry. Up to less than 25 years ago, molecular modeling was a hardly-existent computational chemistry niche, only practiced at those few institutes that could afford the very expensive specialised hardware. Also rapid access to not only the primary literature but, possibly even more importantly, to the factual primary data about millions of chemical compounds, to reactions, structures, and spectra, and to the genomic data of various organisms including humans, can only be provided by digital storage and retrieval techniques. This book seeks to document some key developments in computerized chemical information in the last two decades of the past century. To put the developments into a historic perspective, the three opening chapters present review articles on the founding, the history, and the operation of three different representative European computer chemistry institutes.These introductory chapters are personal accounts of history and development and clearly show the different approaches and aims in setting up these (academic) research and/or service facilities for computer-aided chemistry and cheminformatics. The following chapters form a bridge to recent cheminformatics research by covering selected topics in the fields of organic synthesis, drug design, crystallography, modeling and chemistry teaching.

Recent Advances in the Science and Technology of Zeolites and Related Materials

This book is meant to serve as a textbook for beginners in the field of nanoscience and nanotechnology. It can also be used as additional reading in this multifaceted area. It covers the entire spectrum of nanoscience and technology: introduction, terminology, historical perspectives of this domain of science, unique and widely differing properties, advances in the various synthesis, consolidation and characterization techniques, applications of nanoscience and technology and emerging materials and technologies.

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.