The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

Crystal engineering is an interdisciplinary area that cuts across the traditional subdivisions of chemistry. Fuelled by our increasingly precise understanding of the chemistry and properties of supramolecular systems, interest in the potential of the field has increased rapidly. The topics discussed in the 28 contributions in this book provide a state-of-the-art description of the field and offer new research ideas that, if pursued, will serve to strengthen the field at the interface between supramolecular chemistry and materials science.

Technological and computational advances in the past decade have meant a vast increase in the study of crystalline matter in both organic, inorganic and organometallic molecules. These studies revealed information about the conformation of molecules and their coordination geometry as well as the role of intermolecular interactions in molecular packing especially in the presence of different intermolecular interactions in solids. This resulting knowledge plays a significant role in the design of improved medicinal, mechanical, and electronic properties of single and multi-component solids in their crystalline state. Understanding Intermolecular Interactions in the Solid State explores the different techniques used to investigate the interactions, including hydrogen and halogen bonds, lone pair–pi, and pi–pi interactions, and their role in crystal formation. From experimental to computational approaches, the book covers the latest techniques in crystallography, ranging from high pressure and in situ crystallization to crystal structure prediction and charge density analysis. Thus this book provides a strong introductory platform to those new to this field and an overview for those already working in the area. A useful resource for higher level undergraduates, postgraduates and researchers across crystal engineering, crystallography, physical chemistry, solid-state chemistry, supramolecular chemistry and materials science.

Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. - Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work - Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information - Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.

Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.

The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. - Condenses theoretical information and practical methods in a single resource - Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations - Includes a large number of worked examples and tutorials, with extensive graphics and multimedia

"Polymorphism in the Pharmaceutical Industry - Solid Form and Drug Development" highlights the relevance of polymorphism in modern pharmaceutical chemistry, with a focus on quality by design (QbD) concepts. It covers all important issues by way of case studies, ranging from properties and crystallization, via thermodynamics, analytics and theoretical modelling right up to patent issues. As such, the book underscores the importance of solid-state chemistry within chemical and pharmaceutical development. It emphasizes why solid-state issues are important, the approaches needed to avoid problems and the opportunities offered by solid-state properties. The authors include true polymorphs as well as solvates and hydrates, while providing information on physicochemical properties, crystallization thermodynamics, quantum-mechanical modelling, and up-scaling. Important analytical tools to characterize solid-state forms and to quantify mixtures are summarized, and case studies on solid-state development processes in industry are also provided. Written by acknowledged experts in the field, this is a high-quality reference for researchers, project managers and quality assurance managers in pharmaceutical, agrochemical and fine chemical companies as well as for academics and newcomers to organic solid-state chemistry.

This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.