The Basics of Theoretical and Computational Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook The Basics of Theoretical and Computational Chemistry write by Bernd Michael Rode. This book was released on 2007-03-12. The Basics of Theoretical and Computational Chemistry available in PDF, EPUB and Kindle. This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'
Theory and Applications of Computational Chemistry
Theory and Applications of Computational Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Theory and Applications of Computational Chemistry write by Clifford Dykstra. This book was released on 2011-10-13. Theory and Applications of Computational Chemistry available 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
Theoretical and Computational Chemistry
Theoretical and Computational Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Theoretical and Computational Chemistry write by Iwona Gulaczyk. This book was released on 2021-06-08. Theoretical and Computational Chemistry available 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.
Molecular Electrostatic Potentials
Molecular Electrostatic Potentials - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Electrostatic Potentials write by J.S. Murray. This book was released on 1996-11-22. Molecular Electrostatic Potentials available 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.
Recent Developments and Applications of Modern Density Functional Theory
Recent Developments and Applications of Modern Density Functional Theory - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Recent Developments and Applications of Modern Density Functional Theory write by Jorge M. Seminario. This book was released on 1996-11-18. Recent Developments and Applications of Modern Density Functional Theory available 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.
