Product Description: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR)...read more

Product Description: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR)...read more

Product Description: These healing messages from Jonah give an understanding of the mental, emotional, physical, and spiritual bodies. Jonah gives recipes to assist you in understanding and healing everything from anxiety to vision using breathing exercises, meditations, and natural remedies...read more

Product Description: Large Print Word Search for Bird Lovers 2! All New Puzzles!Each puzzle in the Large Print Word Search series is maximized for ease of reading with larger fonts and extra spacing. From the Alder Flycatcher to the Zone Tailed Hawk! In the followup to Large Print Word Search: All About Birds 1, search all new puzzles with over 1,000 North American Birds represented...read more

Product Description: Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics...read more

Product Description: Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories...read more

Product Description: This manual is meant to be one of the first steps in the renaissance of the Beilstein Handbook of Organic Chemistry and its computer-readable counterparts, the Beilstein Databases of factual and structural data. The enormous work of the staff of the Beilstein Institute has produced, for over 100 years, a very valuable and unique scientific resource...read more

Product Description: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods...read more

Cycloadditions are a very important class of reactions, which can be 1 used to obtain compounds of various ring sizes * Although these ,2 react? been largf: nvnntigated expnnivnntntit consi:fn ee f, :~oversy still fgeir mechanism, A reaction gene' ves the formaci new (J bonds between the reactants at the expense of n bonds. For such processes it is possible to postulate three different mechanisms: i) a synchron.ous concerted approach involving a cyclic transition state (TS) new bonds formed extent: ii)a neynchronous co:,:':" m:"chanism in whict fWO disticc to changes in e:f,me occurring the reactants and the single TS and the others mainly between the TS and products. iii) a two-step process, which occurs in two kinetically distinct steps via a ghnntical intermedintn Renect! gene computed the petential enerse or the ies of prototype tion reaction:f 4a i) the [2+2] cycloadditions H2C=CH2 + H C=CH , H C=O + H C=O,':b 2 2 2 2 H2 = 2 + O=O:4c C CH ii) the 1,3 dipolar cycloaddition HCNO + HC=CH, HCNO + H2C=CH2, H2CNHO 4d + H2C=CHd' 4e iii) cgdoaddition H C=CH * 2 2 have been potential enenpd th (STO-3G)5 ab-ini techniques f:ntcnged (4-31G)6 basis sets. All critical points have been fully optimized 7 using MC-SCF gradient techniques and characterized by diagonalizing 35 the related Hessian matrices computed using finite differences.

Product Description: Explore and analyze the solutions of mathematical models from diverse disciplinesAs biology increasingly depends on data, algorithms, and models, it has become necessary to use a computing language, such as the user-friendly MapleTM, to focus more on building and analyzing models as opposed to configuring tedious calculations...read more

Product Description: Explore and analyze the solutions of mathematical models from diverse disciplines As biology increasingly depends on data, algorithms, and models, it has become necessary to use a computing language, such as the user-friendly MATLAB, to focus more on building and analyzing models as opposed to configuring tedious calculations...read more

Product Description: For many processes and applications in science and technology a basic knowledge of liquids and solutions is a must. Gaining a better understanding of the behavior and properties of pure liquids and solutions will help to improve many processes and to advance research in many different areas...read more

Product Description: A practical approach to LIMS implementation with mini case-studies to highlight key learning points. Discusses planning the overall strategic positioning of a LIMS within an organization. Roadmaps for the various stages of a project are presented and discussed...read more

Product Description: This work brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire fi eld rather than just single aspects.Written by experienced authors and recognized authorities in the field, this text covers numerous applications and offers examples taken from different disciplines...read more

Product Description: Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations...read more

Product Description: This book brings together original work from a number of authors who have made significant contributions to the evolution and use of nonstandard computing methods in chemistry and pharmaceutical industry. The contributions to this book cover a wide range of applications of Soft Computing to the chemical domain...read more

Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa­ tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.

Product Description: Based upon the work of thought leaders in systems biology, Introduction to Network Thermodynamics and Relational Systems Theory discusses the use of a single general network approach to all the dynamic aspects of living systems, from the molecular to the ecosystem level...read more

Product Description: Most chemists working with data want to apply analytical techniques rather than learn the details of statistical theory. This practical guide provides the information they need. The most common mathematical and statistical methods used to analyze chemical data are described and illustrated with a wide range of examples drawn from pharmaceutical and agrochemical design...read more

Product Description: Studying the relationships and interactions between various parts of a biological system is key to developing explanatory or predictive models of entire systems. Systems Biology Modeling provides a broad survey of the modeling approaches and methods of systems biology, and how to apply them to drug discovery...read more