Molecular Modeling of Inorganic Compounds PDF Download
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Author: Peter Comba
Publisher: John Wiley & Sons
ISBN: 3527612998
Category : Science
Languages : en
Pages : 337
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Book Description
In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.
Author: Peter Comba
Publisher: John Wiley & Sons
ISBN: 3527612998
Category : Science
Languages : en
Pages : 337
Get Book
Book Description
In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.
Author: Trevor W. Hambley
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.
Author: Peter Comba
Publisher: John Wiley & Sons
ISBN: 3527628134
Category : Science
Languages : en
Pages : 344
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Book Description
After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.
Author: Peter Comba
Publisher: Wiley-VCH
ISBN:
Category : Science
Languages : en
Pages : 216
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Book Description
An introduction to the field of molecular modelling of inorganic compounds, which should be of interest to medicinal, inorganic, co-ordination and theoretical chemists. The book provides reliable calculations of stereo-selective interactions of metal complexes with biomolecules
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: Darling Models
Publisher: McGraw-Hill Education
ISBN: 9780964883710
Category : Science
Languages : en
Pages : 0
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Book Description
Molecular models are as vital a tool for the study of chemistry as calculators are for the study of mathematics. Molecular Visions models may be assembled in infinite combinations enabling the user to construct not only familiar configurations but also undiscovered possibilities. Models are intended to inspire the imagination, stimulate thought, and assist the visualization process. They present the user with a solid form of an abstract object that can otherwise only be visualized by the chemist. While chemistry textbooks use letters and graphics to describe molecules, molecular models make them "real". MOLECULAR VISIONS Organic Kit #1 is in a green plastic box, 9"x4"x2"
Author: T. W. Graham Solomons
Publisher: Wiley
ISBN: 9780471362715
Category : Science
Languages : en
Pages : 0
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Book Description
Manufactured by Darling Model Kits, this custom kit was designed by T.W.Graham Solomons. The kit consists of Darling's basic Molecular Vision kit with a few additional pieces, so that p orbitals could be shown in molecules like acetylene. This customized kit also has pieces that allow linear geometry for the sigma bonds of alkynes while also having orthogonal connections at each atom for the associated p orbitals. By attaching balls of the right colors it is possible to show the lobes of the p orbitals that make up the pi bonds in an alkyne. Ball colors can be matched symmetrically to show in-phase orbital overlap, or antisymmetrically to show an antibonding state. Use of colored balls with the appropriate framework geometry is a very nice feature of the Darling model set. Pieces from Darling's inorganic model set and are used for octahedral geometry.
Author: Anthony K. Rappé
Publisher: University Science Books
ISBN: 9780935702774
Category : Science
Languages : en
Pages : 480
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Book Description
The remarkable breadth of modern molecular mechanics is covered in this textbook, developed for an undergraduate or first-time course on molecular mechanics. With applications ranging from drug design to homogeneous transition metal catalysis, the book implements a case-study approach designed to give readers exposure to the relevance and utility of molecular mechanics, as well as the opportunity to study a particular problem and its solution in depth.
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.
Author: Brian W. Pfennig
Publisher: John Wiley & Sons
ISBN: 1118859103
Category : Science
Languages : en
Pages : 761
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Book Description
Aimed at senior undergraduates and first-year graduate students, this book offers a principles-based approach to inorganic chemistry that, unlike other texts, uses chemical applications of group theory and molecular orbital theory throughout as an underlying framework. This highly physical approach allows students to derive the greatest benefit of topics such as molecular orbital acid-base theory, band theory of solids, and inorganic photochemistry, to name a few. Takes a principles-based, group and molecular orbital theory approach to inorganic chemistry The first inorganic chemistry textbook to provide a thorough treatment of group theory, a topic usually relegated to only one or two chapters of texts, giving it only a cursory overview Covers atomic and molecular term symbols, symmetry coordinates in vibrational spectroscopy using the projection operator method, polyatomic MO theory, band theory, and Tanabe-Sugano diagrams Includes a heavy dose of group theory in the primary inorganic textbook, most of the pedagogical benefits of integration and reinforcement of this material in the treatment of other topics, such as frontier MO acid--base theory, band theory of solids, inorganic photochemistry, the Jahn-Teller effect, and Wade's rules are fully realized Very physical in nature compare to other textbooks in the field, taking the time to go through mathematical derivations and to compare and contrast different theories of bonding in order to allow for a more rigorous treatment of their application to molecular structure, bonding, and spectroscopy Informal and engaging writing style; worked examples throughout the text; unanswered problems in every chapter; contains a generous use of informative, colorful illustrations
