Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook and published by Courier Corporation. This book was released on 2005-08-02 with total page 852 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational 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.
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. 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
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. 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.
Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2017-02-22 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.
Download or read book Computer Chemistry written by Mario Marsili and published by CRC Press. This book was released on 2017-07-28 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Chemistry illustrates the methods and philosophies of how a computer can be instructed to "understand" chemical facts, formulas and rules. It focuses on discussions of all of the major sections in both theoretical framework and practical application through examples. It includes the Synthesis Design Systems for the simulation of chemical reactions, the Structure Elucidation Systems for the interpretation of spectral data, the Molecular Modelling Systems for the visualization of chemical structures and the calculation of physico-chemical parameters.
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Mathematical Challenges from Theoretical Computational Chemistry written by National Research Council and published by National Academies Press. This book was released on 1995-03-29 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational 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.
Download or read book Computer Software Applications in Chemistry written by Peter C. Jurs and published by John Wiley & Sons. This book was released on 1996-02-02 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.
Download or read book Computational Molecular Biology written by J. Leszczynski and published by Elsevier. This book was released on 1999-06-10 with total page 663 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.
Download or read book Computational and Data Driven Chemistry Using Artificial Intelligence written by Takashiro Akitsu and published by Elsevier. This book was released on 2021-10-08 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential to revolutionize the future of chemistry. Volume 1 explores the fundamental knowledge and current methods being used to apply AI across a whole host of chemistry applications. Drawing on the knowledge of its expert team of global contributors, the book offers fascinating insight into this rapidly developing field and serves as a great resource for all those interested in exploring the opportunities afforded by the intersection of chemistry and AI in their own work. Part 1 provides foundational information on AI in chemistry, with an introduction to the field and guidance on database usage and statistical analysis to help support newcomers to the field. Part 2 then goes on to discuss approaches currently used to address problems in broad areas such as computational and theoretical chemistry; materials, synthetic and medicinal chemistry; crystallography, analytical chemistry, and spectroscopy. Finally, potential future trends in the field are discussed. - Provides an accessible introduction to the current state and future possibilities for AI in chemistry - Explores how computational chemistry methods and approaches can both enhance and be enhanced by AI - Highlights the interdisciplinary and broad applicability of AI tools across a wide range of chemistry fields
Download or read book Annual Reports in Computational Chemistry written by David Spellmeyer and published by Elsevier. This book was released on 2005-04-12 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2015-11-29 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings
Download or read book Computational Quantum Chemistry written by Charles M. Quinn and published by Elsevier. This book was released on 2002-02-28 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.
Download or read book Computational Quantum Chemistry written by Masoud Soroush and published by Elsevier. This book was released on 2018-10-16 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering
