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Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energie...

This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in suf...

For the first time ever, science gives us the answers to questions like "what's the chance of a team that wins the League or Premiership also winning the Cup? Can you predict how many goals will be scored? What's the best height for footballers? Is the winning team the best team?" The Science of Soccer is a fascinating book, dealing with a wide range of subjects where scientific analysis can be applied to football. Starting with a qualitative description of the basic physics that relate to the...

Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.

An introduction to the fundamental concepts of the emerging field of Artificial Chemistries, covering both theory and practical applications.The field of Artificial Life (ALife) is now firmly established in the scientific world, but it has yet to achieve one of its original goals: an understanding of the emergence of life on Earth. The new field of Artificial Chemistries draws from chemistry, biology, computer science, mathematics, and other disciplines to work toward that goal. For if, as it ha...

Whether studying chemistry as part of a degree requirement or as part of a core curriculum, students will find Chemistry Essentials For Dummies to be an invaluable quick reference guide to the fundamentals of this often challenging course. Chemistry Essentials For Dummies contains content focused on key topics only, with discrete explanations of critical concepts taught in a typical two-semester high school chemistry class or a college level Chemistry I course, from bonds and reactions to acids,...

This book is concerned with the aspects of real-time, parallel computing which are specific to the analysis of digitized images including both the symbolic and semantic data derived from such images. The subjects covered encompass processing, storing, and transmitting images and image data. A variety of techniques and algorithms for the analysis and manipulation of images are explored both theoretically and in terms of implementation in hardware and software. The book is organized into four topi...

With the increase in the amount and dimensionality of scientific data collected, new approaches to the design of displays of such data have become essential. The designers of visual and auditory displays of scientific data seek to harness perceptual processes for data exploration. The general aim is to provide ways for raw data, and the statistical and mathematical structures they comprise, to "speak for themselves" and, thereby, enable scientists to conduct exploratory, in addition to confirmat...

J.-E. Dubois and N. Gershon This book was inspired by the Symposium on "Communications and Computer Aided Systems" held at the 14th International CODATA Conference in September 1994 in Chambery, France. It was conceived and influenced by the discussions at the symposium and most of the contributions were written following the Conference. This is the first comprehensive book, published in one volume, of issues concerning the challenges and the vital impact of the information revolution (including...

Although biotechnology emerged from the genetic engineering revolution of the 1970s, the knowledge of the structure of genes revealed its molecular aspects. Molecular biotechnology is a multidisciplinary domain of research in which experiments, simulations and theories interact. At present, the huge increase in computer power allows one to carry out numerical simulations of biochemical systems. However, a fundamental question appears concerning the sophistication of the model utilized to capture...

This open Access book constitutes the refereed proceedings of the First International Workshop on AI in Drug Discovery, AIDD 2024, held as a part of the 33rd International Conference on Artificial Neural Networks, ICANN 2024, in Lugano, Switzerland, on September 19, 2024. The 12 papers presented here were carefully reviewed and selected for these open access proceedings. These papers focus on various aspects of the rapidly evolving field of Artificial Intelligence (AI)-driven drug discovery in...

1907-66: 3'791'519 1967-71: 1'314'655 (8. Sammelregister) 6'418'796 1972-76: 1'772'194 (9. Sammelregister) { online 1977 -81: 2'201'680 (10. Sammelregister) 1982- : 1'130'267 (bis Bd. 100; 30. 6. 84) Seit 1965 hat CAS 6'699'392 verschiedene chemische Verbindungen registriert (Stand: 30. 6. 84); dazu kommen noch ca. 1,5 Mill. Verbindungen, die vor 1965 in der Literatur erschienen sind und z. Z. maschinell erfaßt werden [6]. Wie kann man nun diese Informationsmengen noch mit vertretbarem Auf­ wand...

Having earned chemical accuracy and physical reality, quantum transport theory, which dates back to the Landauer theory in the mesoscopic physics field, is expanding its power over material science and chemistry, forming a new subject of non-equilibrium quantum transport theory for charge and heat at the nanoscale. This growing subject invites cross-disciplinary developments: for example, the local heating theory developed there was examined and applied to the self-heating problem in the field o...

Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Im...

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

Catalysts are central in modern industrial chemistry and there is an urgent need to develop new catalysts. Such a rapid pace of development brings with it a new set of challenges at all levels of research, from synthesis and characterization to testing and modelling. This book reviews the current status of combinatorial catalysis, scientific catalyst design techniques, methods for preparing inorganic combinatorial libraries, experimental design methods, data processing, system modelling...

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

A key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals. Provides a perspective of what is currently achievable with computational toxicology and a view to future developmentsHelps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century haz...

Mathematical Stereochemistry uses both chemistry and mathematics to present a challenge towards the current theoretical foundations of modern stereochemistry, that up to now suffered from the lack of mathematical formulations and minimal compability with chemoinformatics. The author develops novel interdisciplinary approaches to group theory (Fujita’s unit-subduced-cycle-index, USCI) and his proligand method before focussing on stereoisograms as a main theme. The concept of RS-stereoisomers func...