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Author : Jack Simons
Publisher : Cambridge University Press
Page : 484 pages
File Size : 10,81 MB
Release : 2003-03-20
Category : Science
ISBN : 9780521530477
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Author : SIMONS
Publisher :
Page : 476 pages
File Size : 34,76 MB
Release :
Category :
ISBN : 9780521670463
In this unique textbook Jack Simons goes back to basics and focuses on the foundations that lie at the heart of modern day theoretical chemistry. Emphasis is on the concepts, tools and equations that govern the three main theoretical chemistry sub-disciplines: electronic structure, statistical mechanics and reaction dynamics. Part I provides the foundations of quantum mechanics and molecular spectroscopy as applied to chemistry today. This section can be used either as stand-alone material in a junior level physical chemistry class or to provide the reader with the tools and background needed to cover the second part of the book. Part II starts with a general overview of theoretical chemistry and then gives a very accessible introduction to each of the three main sub-disciplines in the subject. Highly illustrated with numerous exercises and worked solutions, this book provides a concise, up-to-date treatise on the underpinnings of modern theoretical chemistry.
Author : S. M. Blinder
Publisher : Elsevier
Page : 423 pages
File Size : 12,30 MB
Release : 2018-11-26
Category : Science
ISBN : 0128137010
Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistry Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Author : Kazuyoshi Tanaka
Publisher : Springer Nature
Page : 201 pages
File Size : 29,39 MB
Release : 2020-08-28
Category : Science
ISBN : 9811571953
This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.
Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 45,50 MB
Release : 2013-04-29
Category : Science
ISBN : 1118712277
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author : Clifford Dykstra
Publisher : Elsevier
Page : 1336 pages
File Size : 14,91 MB
Release : 2011-10-13
Category : Science
ISBN : 0080456243
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
Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 474 pages
File Size : 46,22 MB
Release : 2007-05-08
Category : Science
ISBN : 0306483912
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.
Author : Iwona Gulaczyk
Publisher : Walter de Gruyter GmbH & Co KG
Page : 270 pages
File Size : 45,78 MB
Release : 2021-06-08
Category : Technology & Engineering
ISBN : 3110678217
This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.
Author :
Publisher : Elsevier
Page : 487 pages
File Size : 37,12 MB
Release : 2003-11-25
Category : Business & Economics
ISBN : 0080530907
This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field
Author : Michael A. Robb
Publisher : Royal Society of Chemistry
Page : 240 pages
File Size : 39,57 MB
Release : 2018-03-02
Category : Science
ISBN : 1782628649
This reference is ideal for both theorists and experimentalists working in theoretical chemistry, electronic structure and molecular dynamics