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Author:
Publisher:
ISBN:
Category : Mechanics, Applied
Languages : en
Pages : 338
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Book Description
Author:
Publisher:
ISBN:
Category : Mechanics, Applied
Languages : en
Pages : 338
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Book Description
Author: Zvonimir B. Maksic
Publisher: Springer Science & Business Media
ISBN: 3642581838
Category : Science
Languages : en
Pages : 462
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Book Description
The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet". This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.
Author: L.A. Montero
Publisher: Springer Science & Business Media
ISBN: 9401124981
Category : Science
Languages : en
Pages : 216
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Book Description
The present volume gathers a series of selected and updated contributions presented at the International Symposium on Applied Theoretical Chemistry held in Havana, Cuba, July 2-6, 1990. This Symposium was intended to illustrate current applications of Theoretical Chemistry in different fields of Physical Chemistry. Theoretical Chemistry has become a powerful tool of investigation in all areas of Chemistry, Biochemistry, and Physical Chemistry. The plenary lectures given in the Symposium were classified into four topics: Atom-Surface Interactions, Chemical Reaction Mechanisms, Molecular Structure and Properties, and Molecular Spectroscopy. We retain the same division in this volume. Over 60 scientists from Cuba, Finland, France, Germany, Great-Britain, Hungary, Italy, Spain, Sweden, USA, USSR, and Venezuela participated in the Conference. Twenty plenary lectures were given by distinguished members of the international scientific community. Furthermore, a large number of posters were presented by younger experts in various fields of Theoretical Chemistry. This International Symposium was organized by the Faculty of Chemistry of the University of Havana and the Cuban Chemical Society. It was an opportunity to bring together in Havana several outstanding scientists from various countries of the world. Havana is worldwide renown for its wonderful climate, the hospitality of its inhabitants, and the proximity of beautiful touring resorts.
Author: Dean J Tantillo
Publisher: World Scientific
ISBN: 1786344106
Category : Science
Languages : en
Pages : 622
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Book Description
This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research.Related Link(s)
Author: Peter Sloot
Publisher: Springer Science & Business Media
ISBN: 3540401970
Category : Computers
Languages : en
Pages : 1188
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Book Description
The four-volume set LNCS 2657, LNCS 2658, LNCS 2659, and LNCS 2660 constitutes the refereed proceedings of the Third International Conference on Computational Science, ICCS 2003, held concurrently in Melbourne, Australia and in St. Petersburg, Russia in June 2003. The four volumes present more than 460 reviewed contributed and invited papers and span the whole range of computational science, from foundational issues in computer science and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field.
Author: David Young
Publisher: John Wiley & Sons
ISBN: 0471458430
Category : Science
Languages : en
Pages : 408
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Book Description
A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Author: Stephen M. Burkinshaw
Publisher: John Wiley & Sons
ISBN: 1118725697
Category : Science
Languages : en
Pages : 642
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Book Description
The production of textile materials comprises a very large and complex global industry that utilises a diverse range of fibre types and creates a variety of textile products. As the great majority of such products are coloured, predominantly using aqueous dyeing processes, the coloration of textiles is a large-scale global business in which complex procedures are used to apply different types of dye to the various types of textile material. The development of such dyeing processes is the result of substantial research activity, undertaken over many decades, into the physico-chemical aspects of dye adsorption and the establishment of ‘dyeing theory’, which seeks to describe the mechanism by which dyes interact with textile fibres. Physico-Chemical Aspects of Textile Coloration provides a comprehensive treatment of the physical chemistry involved in the dyeing of the major types of natural, man-made and synthetic fibres with the principal types of dye. The book covers: fundamental aspects of the physical and chemical structure of both fibres and dyes, together with the structure and properties of water, in relation to dyeing; dyeing as an area of study as well as the terminology employed in dyeing technology and science; contemporary views of intermolecular forces and the nature of the interactions that can occur between dyes and fibres at a molecular level; fundamental principles involved in dyeing theory, as represented by the thermodynamics and kinetics of dye sorption; detailed accounts of the mechanism of dyeing that applies to cotton (and other cellulosic fibres), polyester, polyamide, wool, polyacrylonitrile and silk fibres; non-aqueous dyeing, as represented by the use of air, organic solvents and supercritical CO2 fluid as alternatives to water as application medium. The up-to-date text is supported by a large number of tables, figures and illustrations as well as footnotes and widespread use of references to published work. The book is essential reading for students, teachers, researchers and professionals involved in textile coloration.
Author:
Publisher:
ISBN:
Category : Medicine
Languages : en
Pages : 1422
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Book Description
Author: National Institute of Standards and Technology (U.S.)
Publisher:
ISBN:
Category : Engineering
Languages : en
Pages : 268
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Book Description
Author: Phillip R. Westmoreland
Publisher: Springer Science & Business Media
ISBN: 9401707650
Category : Science
Languages : en
Pages : 596
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Book Description
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
