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Theory and Applications of Computational Chemistry
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subjec...
Synthesis, Properties and Applications of Ultrananocrystalline Diamond
We are pleased to present the Proceedings of the NATO Advanced Research Workshop “Syntheses, Properties and Applications of Ultrananocrystalline Diamond” which was held June 7-10, 2004 in St. Petersburg, Russia. The main goal of the Workshop was to provide a forum for the intensive exchange of opinions between scientists from Russia and NATO countries in order to give additional impetus to the development of the science and applications of a new carbon nanostructure, called ultrananocrystalline diamond (UNCD) composed of 2-5 nm crystallites. There are two forms of UNCD, dispersed particles and films. The two communities of researchers working on these two forms of UNCD have hitherto lack...
Introduction to Computational Chemistry
Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.
Modern Electronic Structure Theory
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Quantum-Mechanical Prediction of Thermochemical Data
For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formatio...
Chemical Vapour Deposition
"The book is one of the most comprehensive overviews ever written on the key aspects of chemical vapour deposition processes and it is more comprehensive, technically detailed and up-to-date than other books on CVD. The contributing authors are all practising CVD technologists and are leading international experts in the field of CVD. It presents a logical and progressive overview of the various aspects of CVD processes. Basic concepts, such as the various types of CVD processes, the design of CVD reactors, reaction modelling and CVD precursor chemistry are covered in the first few"--Jacket
Computational Chemistry
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
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Recent Advances in Basic and Applied Aspects of Industrial Catalysis
Since the Catalysis Society of India was formed in 1973, it has grown into a vibrant and active professional body serving the Indian catalysis community and acts as a professional link between them and the rest of the world. The Silver Jubilee Symposium of the CSI, the thirteenth in a successful series of national symposia, brought together all those devoted to various aspects of this fascinating interdisciplinary field of catalysis. More than 400 delegates from around the country attended and there was considerable international participation. The scientific programme of the symposium covered different aspects of catalysis, processes based on catalysis and novel catalysis materials for various applications. This volume comprises two eminent scientist award lectures, six plenary lectures, five invited papers and 111 contributed papers which were critically selected from an impressive response to the call for papers.
