Introduction to Theoretical Organic Chemistry and Molecular Modelling PDF Download
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Author: William B. Smith
Publisher: Wiley-VCH
ISBN:
Category : Science
Languages : en
Pages : 216
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Book Description
"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 B. Smith
Publisher: Wiley-VCH
ISBN:
Category : Science
Languages : en
Pages : 216
Get Book Here
Book Description
"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
ISBN: 9781560819370
Category : Chemistry, Physical organic
Languages : en
Pages : 192
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Book Description
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: Errol G. Lewars
Publisher: Springer Science & Business Media
ISBN: 0306483912
Category : Science
Languages : en
Pages : 474
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Book Description
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. 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 Hückel 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: Alan Hinchliffe
Publisher: John Wiley & Sons
ISBN: 1119964814
Category : Science
Languages : en
Pages : 369
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Book Description
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: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Category : Science
Languages : en
Pages : 624
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Book Description
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: Errol G. Lewars
Publisher: Springer Science & Business Media
ISBN: 9048138604
Category : Science
Languages : en
Pages : 675
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Book Description
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: Jack Simons
Publisher: Cambridge University Press
ISBN: 9780521530477
Category : Science
Languages : en
Pages : 484
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Book Description
Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.
Author: Warren J. Hehre
Publisher:
ISBN: 9781890661069
Category : Chemistry, Organic
Languages : en
Pages : 307
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Book Description
Author: C. Párkányi
Publisher: Elsevier
ISBN: 0080542727
Category : Science
Languages : en
Pages : 637
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Book Description
This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry, and physical organic chemistry. The objective in this volume has been to provide a cross-section of a number of interesting topics in theoretical organic chemistry, starting with a detailed account of the historical development of this discipline and including topics devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.
Author: Peter Comba
Publisher: John Wiley & Sons
ISBN: 3527636412
Category : Science
Languages : en
Pages : 515
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Book Description
Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
