Theoretical And Computational Chemistry PDF Download
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Author | : Clifford Dykstra |
Publisher | : Elsevier |
Total Pages | : 1336 |
Release | : 2011-10-13 |
Genre | : Science |
ISBN | : 0080456243 |
Download Theory and Applications of Computational Chemistry Book in PDF, ePub and Kindle
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 | : Iwona Gulaczyk |
Publisher | : Walter de Gruyter GmbH & Co KG |
Total Pages | : 270 |
Release | : 2021-06-08 |
Genre | : Technology & Engineering |
ISBN | : 3110678217 |
Download Theoretical and Computational Chemistry Book in PDF, ePub and Kindle
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 | : Jorge M. Seminario |
Publisher | : Elsevier |
Total Pages | : 863 |
Release | : 1996-11-18 |
Genre | : Science |
ISBN | : 0080540392 |
Download Recent Developments and Applications of Modern Density Functional Theory Book in PDF, ePub and Kindle
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Author | : Jack Simons |
Publisher | : Cambridge University Press |
Total Pages | : 484 |
Release | : 2003-03-20 |
Genre | : Science |
ISBN | : 9780521530477 |
Download An Introduction to Theoretical Chemistry Book in PDF, ePub and Kindle
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Author | : J.S. Murray |
Publisher | : Elsevier |
Total Pages | : 681 |
Release | : 1996-11-22 |
Genre | : Science |
ISBN | : 0080536859 |
Download Molecular Electrostatic Potentials Book in PDF, ePub and Kindle
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
Author | : |
Publisher | : Elsevier |
Total Pages | : 947 |
Release | : 2002-11-22 |
Genre | : Science |
ISBN | : 0080540465 |
Download Relativistic Electronic Structure Theory - Fundamentals Book in PDF, ePub and Kindle
The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area. · No title is currently available that deals with new developments in relativistic quantum electronic structure theory · Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry · As treatment of heavy elements becomes more important, there will be a constant demand for this title
Author | : Joseph J W McDouall |
Publisher | : Royal Society of Chemistry |
Total Pages | : 252 |
Release | : 2015-11-09 |
Genre | : Science |
ISBN | : 1782625860 |
Download Computational Quantum Chemistry Book in PDF, ePub and Kindle
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Author | : Massimo Olivucci |
Publisher | : Elsevier |
Total Pages | : 369 |
Release | : 2005-10-20 |
Genre | : Science |
ISBN | : 0080455190 |
Download Computational Photochemistry Book in PDF, ePub and Kindle
Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials. * Provides an overview of computational photochemistry, dealing with principles and applications* Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials* Written by experts in computational photochemistry
Author | : Errol G. Lewars |
Publisher | : Springer Science & Business Media |
Total Pages | : 474 |
Release | : 2007-05-08 |
Genre | : Science |
ISBN | : 0306483912 |
Download Computational Chemistry Book in PDF, ePub and Kindle
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 | : David Cooper |
Publisher | : Elsevier |
Total Pages | : 837 |
Release | : 2002-06-05 |
Genre | : Science |
ISBN | : 0080543499 |
Download Valence Bond Theory Book in PDF, ePub and Kindle
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.