Product Description
This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants.The contents and format reflect the fact that theory, experiment and computation are closely linked in this field.

The challenge of developing energetic materials that are less sensitive to accidental stimuli continues to be of critical importance.This volume opens with discussions of some determinants of sensitivity and its correlations with various molecular and crystal properties.The next several chapters deal in considerable detail with different aspects and mechanisms of the initiation of detonation, and its quantitative description.The second half of this volume focuses upon combustion.Extensive studies model ignition and combustion, with applications to different propellants.The final chapter is an exhaustive computational treatment of the mechanism and kinetics of combustion initiation reactions of ammonium perchlorate.

Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity.It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.

- Overall emphasis is on theory and computation, presented in the context of relevant experimental work
- Presents a unique state-of-the-art treatment of the subject
- Contributors are preeminent researchers in the field ... Read more

Customer Reviews (1)

Worthwhile by Association
Honestly haven't read this tome, but anything by Politzer and Murray must be worthwhile.Be sure to get this one signed, if at all possible, over a cold Pilsner Urquell. ... Read more

Product Description
This book brings together interdisciplinary contributions ranging from applied mathematics, theoretical physics, quantum chemistry and molecular biology, all addressing various facets of the problem to connect the many different scales that one has to deal with in the computer simulation of many systems of interest in chemistry (e.g. polymeric materials, biological molecules, clusters, surface and interface structure). Particular emphasis is on the "multigrid technique" and its applications, ranging from electronic structure calculations to the statistical mechanics of polymers. ... Read more

Product Description
This book covers applications of computational techniques to biological problems.These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.

The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software.This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods.Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples.This volume comprises a balanced blend of contributions covering such topics.They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.

A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.
... Read more

Product Description
The book offers new concepts and ideas that broaden reader’s perception of modern science.

Internationally established experts present the inspiring new science of complexity, which discovers new general laws covering wide range of science areas.

The book offers a broader view on complexity based on the expertise of the related areas of chemistry, biochemistry, biology, ecology, and physics.

Contains methodologies for assessing the complexity of systems that can be directly applied to proteomics and genomics, and network analysis in biology, medicine, and ecology.

Product Description
"Ab initio" calculations are playing an increasingly important role in all areas of experimental, theoretical and physical chemistry. The aim of this text is to provide a brief, easy to follow introduction to this area, where complex computer driven calculations can often be bewildering for the newcomer. "Computational Quantum Chemistry" can be used as a text, and should be of great value to those starting research or on specialist courses involving "ab initio" calculations. It does not deal with the in-depth theory, but with the application of these methods to the validation of experimental work by the use of computer models. ... Read more

Product Description
Providing specialist reviews and analyses of contemporarytheories, algorithms, and techniques, this series aims to facilitatetheeffective exploitation of available computing power. The currentvolume focuses on the theoretical determination of atomic andmolecular properties as related to wave functions, electrondensities, and total energies. ... Read more

Product Description
There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied - not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species. Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies. ... Read more

Customer Reviews (1)

good summary of trends
Stay current in computational chemistry with this text. The chapters summarise recent techniques and show the continuing influence of advances in computer hardware and software. Basically, the molecules that you can usefully simulate keep getting bigger.

Several chapters discuss ab initio methods. Conceptually, these are always attractive, in enabling a first principles construction of molecules or reactions. There is extensive specific discussion of applying the methods towards DNA molecules. In part to predict various three dimensional structures.

The book is ideal for a graduate student in the field. ... Read more

Product Description

The coupled cluster method represents one of the most successful and often used approaches to a quantum-theoretical determination of atomic, molecular, and solid state electronic structure and properties. These methods are relevant to a broad spectrum of disciplines ranging from astrophysics to pharmacology.

"Recent Progress in Coupled Cluster Methods" provides an excellent overview of status quo and future trends in coupled cluster methodology which will enable both researchers and students to become acquainted with recent progress in this area of continuing intense activity. Each of the 22 chapters has been prepared by eminent practitioners in this field of endeavor and emphasizes the fundamental aspects as well as related methodology.

This book provides a useful source of reference for both researchers in chemistry, molecular physics and molecular biology and practitioners working in these fields. It is also recommendable to people using related software packages.

Product Description
Provides a comprehensive introduction to parallel computing and an up-to-date review of parallel molecular dynamics. Describes how to modify molecular dynamics software to run on parallel computers. Provides an overview of applications of parallel computing in computational chemistry. Examines the latest software technologies for parallel computing applied to chemistry. Offers both a survey and a detailed hands-on guide to using parallel computing for chemical problems. ... Read more

Product Description
Presents current developments in multireference-based approaches and their application. The main purpose of the text is to highlight essential aspects of the frontiers of multireference theory and provide readers with the fundamental knowledge necessary for further development. ... Read more

Product Description

"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field.

The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods.

This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Product Description

This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.

Product Description
This book features a two-week symposium on Quantum Biology, held at Flagler Beach, Florida, 1 - 5 March 1984, and contains the invited and contributed papers presented at the Conference. The main symposium consisted of several subsymposia: a general part devoted to atomic and molecular theory, a subsymposia on correlation and spin effects, a subsymposium on the theory of condensed matter and a subsymposium on the role of metals in organic and bio-organic molecules. ... Read more

Product Description
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.

The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this. ... Read more

Product Description
Computational tools have been permanently deposited into the toolbox of theoretical chemists.The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming.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 volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained in this volume include discussions of the phenomenon of chaos in chemistry, reaction network analysis, and mechanisms of formation of clusters. Details of more practical applications are also included in the form ofreviews of computational design of new materials and the prediction of properties and structures of well known molecular assemblies. Current developments of effective computational methods, which will help in understanding, predicting, and optimizing periodic systems, nanostructures, clusters and model surfaces are also covered in this volume.

1. Reviews of current computational methods applied in material science
2. Reviews of practical applications of modelling of structures and properties of materials
3. Cluster and periodical approaches ... Read more

Product Description

Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Product Description

This volume contains 25 outstanding papers from leading experts in the field that aim to inspire, provoke, and educate present and future generations of computational chemists and to prepare them for the challenges of the 21st century. This special edition of selected papers from the Journal of Molecular Modeling - the first electronic online journal in the history of science - is devoted to the event of Paul von Ragué Schleyer's 75th birthday. The papers demonstrate the progress of computational, chemistry since the last volume was published five years ago and underline th contributions that the Schleyer school has made to many branches of science. The volume will be used as an extremely useful source for computational, theoretical and physical chemists in industrial research and academia. Readers receive free online access to the electronic supplementary material of the respective papers.