Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds
Author: Peter Comba
Publisher: John Wiley & Sons
Total Pages: 337
Release: 2008-07-11
Genre: Science
ISBN: 3527612998

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.

Molecular Modeling Kit to accompany Organic Chemistry, 7e

Molecular Modeling Kit to accompany Organic Chemistry, 7e
Author: T. W. Graham Solomons
Publisher: Wiley
Total Pages: 0
Release: 1999-08-11
Genre: Science
ISBN: 9780471362715

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.

Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds
Author: Peter Comba
Publisher: John Wiley & Sons
Total Pages: 344
Release: 2009-07-10
Genre: Science
ISBN: 3527628134

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.

Molecular Visions (Organic, Inorganic, Organometallic) Molecular Model Kit #1 by Darling Models to accompany Organic Chemistry

Molecular Visions (Organic, Inorganic, Organometallic) Molecular Model Kit #1 by Darling Models to accompany Organic Chemistry
Author: Darling Models
Publisher: McGraw-Hill Education
Total Pages: 0
Release: 2000-04-07
Genre: Science
ISBN: 9780964883710

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"

Molecular Modeling

Molecular Modeling
Author: Hans-Dieter Höltje
Publisher: John Wiley & Sons
Total Pages: 206
Release: 2008-07-11
Genre: Science
ISBN: 3527614761

Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

Industrial Applications of Molecular Simulations

Industrial Applications of Molecular Simulations
Author: Marc Meunier
Publisher: CRC Press
Total Pages: 413
Release: 2016-04-19
Genre: Science
ISBN: 1439861021

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu

Modeling of Molecular Properties

Modeling of Molecular Properties
Author: Peter Comba
Publisher: Wiley-VCH
Total Pages: 0
Release: 2011-10-17
Genre: Science
ISBN: 9783527330218

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.

Molecular Modelling for Beginners

Molecular Modelling for Beginners
Author: Alan Hinchliffe
Publisher: John Wiley & Sons
Total Pages: 369
Release: 2011-08-17
Genre: Science
ISBN: 1119964814

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.

Modern Inorganic Synthetic Chemistry

Modern Inorganic Synthetic Chemistry
Author: Ruren Xu
Publisher: Elsevier
Total Pages: 612
Release: 2011-01-13
Genre: Science
ISBN: 0444535993

The contributors to this book discuss inorganic synthesis reactions, dealing with inorganic synthesis and preparative chemistry under specific conditions. They go on to describe the synthesis, preparation and assembly of six important categories of compounds with wide coverage of distinct synthetic chemistry systems