Computational Methods In Chemistry

Author : Ponnadurai Ramasami
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110629925
Total Pages : 227 pages
Book Rating : 4.27/5 ( download)

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Download or read book Computational Chemistry Methods written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-08-10 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

Author : Philippe B. Wilson
Publisher : Royal Society of Chemistry
ISBN 13 : 1788014618
Total Pages : 383 pages
Book Rating : 4.18/5 ( download)

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Download or read book Computational Techniques for Analytical Chemistry and Bioanalysis written by Philippe B. Wilson and published by Royal Society of Chemistry. This book was released on 2020-12-10 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.

Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351800361
Total Pages : 394 pages
Book Rating : 4.65/5 ( download)

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Download or read book Computational Chemistry Methodology in Structural Biology and Materials Sciences written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2017-10-03 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Author : Paul Harrison
Publisher : John Wiley & Sons
ISBN 13 : 9780471495635
Total Pages : 230 pages
Book Rating : 4.38/5 ( download)

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Download or read book Computational Methods in Physics, Chemistry and Biology written by Paul Harrison and published by John Wiley & Sons. This book was released on 2001-11-28 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: Eine gut verständliche Einführung in moderne naturwissenschaftliche Rechenmethoden! Nur geringe physikalische Vorkenntnisse voraussetzend, vermittelt der Autor Grundlagen und komplexere Ansätze anhand vieler Beispiele und ausgesprochen praxisnaher Übungsaufgaben. Besprochen werden alle Rechenmethoden, die im Grundstudium erlernt werden sollen, hinsichtlich ihrer Leistungsfähigkeit und ihrer Anwendungsgebiete.

Author : Joshua Schrier
Publisher : University Science Books
ISBN 13 : 9781938787904
Total Pages : 0 pages
Book Rating : 4.00/5 ( download)

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Download or read book Introduction to Computational Physical Chemistry written by Joshua Schrier and published by University Science Books. This book was released on 2017-06-16 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional "solve a bunch of equations for a very simple model" approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.

Author : David Young
Publisher : John Wiley & Sons
ISBN 13 : 0471458430
Total Pages : 408 pages
Book Rating : 4.32/5 ( download)

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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.

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773045
Total Pages : 405 pages
Book Rating : 4.47/5 ( download)

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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.

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.49/5 ( download)

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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

Author : Frank Jensen
Publisher : John Wiley & Sons
ISBN 13 : 1118825950
Total Pages : 664 pages
Book Rating : 4.52/5 ( download)

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Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2016-12-14 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 030917662X
Total Pages : 143 pages
Book Rating : 4.20/5 ( download)

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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.