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Author: Jack Simons
Publisher: Cambridge University Press
Published: 2003-03-20
Total Pages: 484
ISBN-13: 9780521530477
DOWNLOAD EBOOKTextbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Author: Clifford Dykstra
Publisher: Elsevier
Published: 2011-10-13
Total Pages: 1336
ISBN-13: 0080456243
DOWNLOAD EBOOKComputational 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: S.M. Blinder
Publisher: Elsevier
Published: 2018-11-26
Total Pages: 426
ISBN-13: 0128137010
DOWNLOAD EBOOKMathematical 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
Published: 2020-08-28
Total Pages: 201
ISBN-13: 9811571953
DOWNLOAD EBOOKThis 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
Published: 2013-04-29
Total Pages: 624
ISBN-13: 1118712277
DOWNLOAD EBOOKEssentials 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: National Research Council
Publisher: National Academies Press
Published: 1995-03-29
Total Pages: 143
ISBN-13: 030917662X
DOWNLOAD EBOOKComputational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author: Donald W. Rogers
Publisher: John Wiley & Sons
Published: 2003-10-21
Total Pages: 371
ISBN-13: 0471474916
DOWNLOAD EBOOKComputational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
Author: Michael A. Robb
Publisher: Royal Society of Chemistry
Published: 2018-03-02
Total Pages: 240
ISBN-13: 1782628649
DOWNLOAD EBOOKThis reference is ideal for both theorists and experimentalists working in theoretical chemistry, electronic structure and molecular dynamics
Author: Attila Szabo
Publisher: Courier Corporation
Published: 2012-06-08
Total Pages: 484
ISBN-13: 0486134598
DOWNLOAD EBOOKThis graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: Iwona Gulaczyk
Publisher: Walter de Gruyter GmbH & Co KG
Published: 2021-06-08
Total Pages: 270
ISBN-13: 3110678217
DOWNLOAD EBOOKThis 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.
