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This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory. As well as explaining to a reader with a knowledge of chemistry how the computer programs work, the book provides insights into how personal and political factors influence scientific progress. It provides an understanding of how predictions and judgments are being made without depending on numerical methods. It provides an excellent introduction to an exciting area of computing in chemistry which is rapidly gaining importance.

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The amazing growth of computational resources has made possible the modeling of complex chemical processes. To develop these models one needs to proceed from rigorous theoretical methods to approximate ones by exploiting the potential of innovative architectural features of modern concurrent processors. This book reviews some of the most advanced theoretical approaches in the field of molecular reaction dynamics in order to cope as rigorously as possible with the complexity of real systems. ... Read more

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

Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds.This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism.Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool.The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular.There is also a discussion of methods for computing gas, liquid and solid phase heats of formation.Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.

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

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Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity.

* Written by specialists in the field of chemical reactivity
* An authoritative overview of the research and progress
* An essential reference material for students ... Read more

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Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.

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This book provides a broad presentation of computer andmolecular modeling approaches in supramolecular chemistry. Since ithas evolved from a NATO meeting which brought together half `computerscientists' and half `experimentalists', experimental results are alsopresented. Computations mostly involve molecular mechanics, moleculardynamics, Monte Carlo, free energy simulations, and computer graphics.Applications extend from synthetic or biological receptor-substrate orhost-guest complexes to molecular assemblies, such as layers,membranes, channels, and mesomorphic phases. Gas phase clusters,crystals and liquids, adsorption in chromatography, and drug designare also presented. The book is aimed at the many scientists interested in the atomiclevel understanding and modeling of the structural and thermodynamicalfeatures involved in the processes of molecular recognition andsupramolecular organization in chemistry, physics, and biology,involving noncovalent binding interactions. ... Read more

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The TACC conference deals with the theoretical methods and application of computational chemistry. The theoretical aspects include development of computational and statistical techniques, quantum and statistical mechanical methods that could be used to solve complicated scientific problems, which will be applied to various fields of chemistry, physics and biology. Since the first applications of computer in chemistry in the early 1960s, “computational chemistry” has evolved today to be at the vanguard of most advances in chemistry, material science, physics, geology, biology and medicine. Its impact on chemistry can be noted from the fact that within four decades of its existence, five of the top ten most highly cited publications in 125 years of JACS are related to computational chemistry. Apart from technical advances in computers and algorithms, the phenomenal impact of computational chemistry is also due to the dedicated and sustained efforts of a large number of individuals who participated in this most important conference in this field.

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The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is 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. The treatment of solute/solvent interactions that is presented emphasizes a synergism between theory and experiment. Data obtained experimentally are used as a basis for developing quantitative theoretical models that permit the correlation and interpretation of the data, and also provide a predictive capability. The latter being of course a key motivation for these efforts. Linear solvation energy relationships have been quite successful in this respect and accordingly receive considerable attention. Other effective approaches, including computational ones, are also being pursued, and are discussed in several chapters. This is an area that is continually evolving, and it is hoped that the present volume will convey a sense of its dynamic nature. ... Read more

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Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.

In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities. These include properties and, particularly, analytical first derivatives (gradients) that readily provide the forces on the atoms in a molecule to facilitate searching potential energy surfaces for structures and transition states; second derivatives (Hessians) which indicate the type of extremum point and provide vibrational frequencies and intensities; excited, ionized, and electron attached states including their properties; multi-configurational reference functions to add important non-dynamic correlation; and relativistic effects.

This book addresses very recent work in each of the above topics in ten chapters written by leading experts in molecular CC theory. This is NOT a collection of reviews, but is, instead, forefront research explained in an unusually clear exposition. Each chapter presents new results and formulations that offer another step toward providing the next generation of powerful CC solutions.

The gap that often exists between text books and research can be more of a chasm in highly technical fields like CC theory, but this volume helps to fill the void, as it provides a sequel to a graduate level course in CC theory and many-electron methods. Essentially all current directions for new research are well represented in the authoritative articles. ... Read more

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Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20–25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.

With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts’ reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory. ... Read more

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The Advances in Inorganic Chemistry series present timely and informative summaries of the current progress in a variety of subject areas within inorganic chemistry, ranging from bio-inorganic to solid state studies. This acclaimed serial features reviews written by experts in the field and serves as an indispensable reference to advanced researchers. Each volume contains an index, and each chapter is fully referenced.

* Features comprehensive reviews on the latest developments 

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Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.

* Broad coverage of computational chemistry and up-to-date information
* Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings
* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists ... Read more

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Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally.

* Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials.
* This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field.
* Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties ... Read more

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Dr. Ganti has introduced Chemoton Theory to explain theorigin of life. This first volume, Theoretical Foundations ofFluid Machineries, is a discussion of the theoreticalfoundations of fluid automata. It introduces quantitative methods -cycle stoichiometry and stoichiokinetics - in order to describe fluidautomata with the methods of algebra, as well as their construction,starting from elementary chemical reactions up to the complex,program-directed, proliferating fluid automata, the chemotons. The second volume of the book is the Theory of Living Systems,the application of the theory of fluid automata on living systems. Thevolume proves, that chemotons possess the general properties of livingsystems and - at the same time - every living system has the samebasic organisation as a chemoton. Volume Two develops on the basis ofthe chemoton theory, the processes of biogenesis and of the prebioticevolution, up to the appearance of the enzymes and genes, i.e. up tothe formation of prokaryote cells. Chemoton Theory outlines the development of a theoreticalbiology, based on exact quantitative considerations and theconsequences of its application on biotechnology and on the artificialsynthesis of living systems. ... Read more

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The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and nano-electronics has driven solutions for a post microelectronics era, where microelectronics dominate through the use of silicon as the preferred material and photo-lithography as the fabrication technique to build binary devices (transistors). The construction of such devices yields gates that are able to perform Boolean operations and can be combined with computational systems, capable of storing, processing, and transmitting digital signals encoded as electron currents and charges. Since the invention of the integrated circuits, microelectronics has reached increasing performances by decreasing strategically the size of its devices and systems, an approach known as scaling-down, which simultaneously allow the devices to operate at higher speeds.

* Provides a theory-guided approach to the design of molecular and nano-electronics
* Includes solutions for researchers working in this area
* Contributions from some of the most active researchers in the field of nano-electronics ... Read more

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This book assembles both theory and application in this field, to interest experimentalists and theoreticians alike. Part 1 is concerned with the theory and computing of non-linear optical (NLO) properties while Part 2 reviews the latest developments in experimentation. This book will be invaluable to researchers and students in academia and industry, particularlrly to anyone involved in materials science, theoretical and computational chemistry, chemical physics, and molecular physics.