Introduction To Theoretical Organic Chemistry And Molecular Modelling PDF Download
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| Author | : William B. Smith |
| Publisher | : Wiley-VCH |
| Total Pages | : 216 |
| Release | : 1996-07-11 |
| Genre | : Science |
| ISBN | : |
Download Introduction to Theoretical Organic Chemistry and Molecular Modelling Book in PDF, ePub and Kindle
"Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.
| Author | : William Burton Smith |
| Publisher | : Wiley-VCH |
| Total Pages | : 192 |
| Release | : 1996 |
| Genre | : Chemistry, Physical organic |
| ISBN | : 9781560819370 |
Download Introduction to Theoretical Organic Chemistry and Molecular Modeling Book in PDF, ePub and Kindle
An introduction for students and practicing organic chemists, using the Huckel molecular orbital theory as a pedagogical means to explain modern theoretical methods and introduce more advanced techniques in PMO and FMO theory, molecular mechanics, semiempirical methods, and ab initio and density functional methods. Outlines the scope and limitations of several computational programs and offers specific examples of input and output. Contains chapter problems. Annotation copyright by Book News, Inc., Portland, OR
| Author | : Christopher J. Cramer |
| Publisher | : John Wiley & Sons |
| Total Pages | : 624 |
| Release | : 2013-04-29 |
| Genre | : Science |
| ISBN | : 1118712277 |
Download Essentials of Computational Chemistry Book in PDF, ePub and Kindle
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.
| Author | : Alan Hinchliffe |
| Publisher | : John Wiley & Sons |
| Total Pages | : 369 |
| Release | : 2011-08-17 |
| Genre | : Science |
| ISBN | : 1119964814 |
Download Molecular Modelling for Beginners Book in PDF, ePub and Kindle
A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
| Author | : James D. Kubicki |
| Publisher | : John Wiley & Sons |
| Total Pages | : 436 |
| Release | : 2016-07-12 |
| Genre | : Science |
| ISBN | : 1118845080 |
Download Molecular Modeling of Geochemical Reactions Book in PDF, ePub and Kindle
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
| Author | : Peter Bladon |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 323 |
| Release | : 2019-05-02 |
| Genre | : Science |
| ISBN | : 1788018176 |
Download Molecular Modelling Book in PDF, ePub and Kindle
This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.
| Author | : Errol G. Lewars |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 675 |
| Release | : 2010-11-10 |
| Genre | : Science |
| ISBN | : 9048138604 |
Download Computational Chemistry Book in PDF, ePub and Kindle
This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "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 Hueckel 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 | : K. I. Ramachandran |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 405 |
| Release | : 2008-06-13 |
| Genre | : Science |
| ISBN | : 3540773029 |
Download Computational Chemistry and Molecular Modeling Book in PDF, ePub and Kindle
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 | : Errol G. Lewars |
| Publisher | : Springer |
| Total Pages | : 728 |
| Release | : 2016-09-20 |
| Genre | : Science |
| ISBN | : 3319309161 |
Download Computational Chemistry Book in PDF, ePub and Kindle
This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
| Author | : Warren J. Hehre |
| Publisher | : |
| Total Pages | : 307 |
| Release | : 1998 |
| Genre | : Chemistry, Organic |
| ISBN | : 9781890661069 |
Download The Molecular Modeling Workbook for Organic Chemistry Book in PDF, ePub and Kindle
