Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.

This book explores the molecular modeling, enabling the nonspecialist to appreciate the power as well as the limitations of the computational tools available and giving a background to the methods used and how they were developed. It also provides examples of how molecular modeling has been used to address chemical questions commonly asked by the experimental chemist, and includes practical examples and case studies. 143 illus.

Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, isomerism in polyoxometalate chemistry, modelling molecular magnets, molecular modelling of cyclodextrin inclusion complexes and graphene nanoribbons heterojunctions.

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.

Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work Includes classical analytical methods, computational methods, and methods of symbolic computation Covers the latest cutting edge computational methods, like symbolic computational methods

Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.

Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.