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Computational Chemistry Methods

2020-08-10 Science
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Release : 2020-08-10
Genre : Science
Kind : eBook
Book Rating : 925/5 ( reviews)

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Book Synopsis Computational Chemistry Methods by : Ponnadurai Ramasami

Download or read book Computational Chemistry Methods written by Ponnadurai Ramasami. This book was released on 2020-08-10. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

Computational Chemistry

2004-04-07 Science
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Release : 2004-04-07
Genre : Science
Kind : eBook
Book Rating : 430/5 ( reviews)

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Book Synopsis Computational Chemistry by : David Young

Download or read book Computational Chemistry written by David Young. This book was released on 2004-04-07. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theory and Applications of Computational Chemistry

2011-10-13 Science
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Release : 2011-10-13
Genre : Science
Kind : eBook
Book Rating : 243/5 ( reviews)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra. This book was released on 2011-10-13. Available in PDF, EPUB and Kindle. Book excerpt: 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 subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

Computational Chemistry

2007-05-08 Science
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Release : 2007-05-08
Genre : Science
Kind : eBook
Book Rating : 912/5 ( reviews)

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Book Synopsis Computational Chemistry by : Errol G. Lewars

Download or read book Computational Chemistry written by Errol G. Lewars. This book was released on 2007-05-08. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Techniques for Analytical Chemistry and Bioanalysis

2020-12-10 Science
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Release : 2020-12-10
Genre : Science
Kind : eBook
Book Rating : 618/5 ( reviews)

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Book Synopsis Computational Techniques for Analytical Chemistry and Bioanalysis by : Philippe B. Wilson

Download or read book Computational Techniques for Analytical Chemistry and Bioanalysis written by Philippe B. Wilson. This book was released on 2020-12-10. Available in PDF, EPUB and Kindle. Book excerpt: This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.

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