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Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This book covers selected examples of notable applications of computational techniques to material science.

Approx.472 pages

The Crystalline States of Organic Compounds, Volume 22 provides a concise, objective survey of how molecular crystals are theoretically described, modeled, and applied, covering both foundational and fast-growing areas ranging from chemical bonding and crystallographic database use, to polymorphism, co-crystallization, crystal structure prediction, and molecular dynamics simulation. Drawing on the extensive experience of its expert author, the book provides authoritative insight into the key knowledge, methods, and future directions in the field for researchers interested in crystal chemistry across academia and industry. Part 1 introduces the key information needed to understand the formation, structure, and properties of crystals in organic compounds, beginning with a guide to electron densities and chemical bonding, intermolecular bonds, and multi-molecular asymmetric units. Chapters go on to discuss organic crystal potentials, crystal polymorphism, and organic crystal nucleation, before Part 2 goes on to explore methods and approaches in more detail. X-ray analysis of crystals, crystal structure prediction from molecular structure, dynamic simulation of aggregate chemical systems, and nonconventional techniques are all discussed in detail. Distills key theoretical information and practical methods in a single resource Describes effective use of such tools as X-ray analysis, dynamic simulations, and databases Provides additional clarity through a high number of carefully selected visuals, multimedia elements and a crystallography tutorial

Provides an overview of general strategies used to investigate photochemical processes. This book gives insight into the conceptual and methodological research lines in computational photochemistry. It demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials.

Devoted to the fundamental aspects of relativistic electronic structure theory and its applications. This work opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, and others.

Concerned with the fundamental aspects of relativistic quantum theory. This work deals with the developments in relativistic quantum electronic structure theory. It is of interest to graduate students in chemistry and physics as well as to researchers in the field of quantum chemistry.

Since the publication of "Valence-bond Theory and Chemical Structure" there have been many advances in methodology and many researchers have entered the field. This study reflects the most up-to-date concepts and ideas on valency.

Provides an overview of theoretical and computational advancements in the field of chemical reactivity. This work includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity.

Includes developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. This work presents advances in methodologies, introduces quantum methods and lists techniques for classical Molecular Dynamics.

Provides an overview of research and advances in the area of energetic materials, focusing on explosives and propellants. This volume includes discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties. It also focuses upon combustion.

The molecular electrostatic potential has become established as an effective guide to molecular interactions. It is applied to a variety of important chemical and biological systems. Its range of applicability includes solvent effects, studies of zeolite, and molecular cluster and crystal behavior. This book deals with this field of study.

This volume starts with a detailed account of the historical development of the discipline of organic chemistry and discussion devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.

The rapid development of molecular biology has been mirrored by the rapid development of computer hardware and software. This book covers applications of computational techniques to biological problems. It is suitable for beginning graduate students.

Gives types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the tremendous predictive power these approaches possess. This volume covers a range of computational approaches, from classical MD and Monte Carlo methods, to Car-Parinello QM-MD and novel hybrid QM/MM studies.

Any area where a molecular system is the center of attention can be studied using Density Functional Theory (DFT). This book describes the status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level.

Aims to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. This volume presents the treatment of solute/solvent interactions which emphasizes a synergism between theory and experiment.