Implications Of Molecular And Materials Structure For New Technologies
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Implications Of Molecular And Materials Structure For New Technologies
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Author : Judith A K Howard
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Implications Of Molecular And Materials Structure For New Technologies written by Judith A K Howard and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.
Single Crystal Neutron Diffraction From Molecular Materials
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Author : Chick C. Wilson
language : en
Publisher: World Scientific
Release Date : 2000
Single Crystal Neutron Diffraction From Molecular Materials written by Chick C. Wilson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Science categories.
This important book presents a comprehensive account of the techniques & applications of single crystal neutron diffraction in the area of chemical crystallography & molecular structure. Beginning with a brief description of the general principles & the reasons for choosing the technique - the "why" - the book covers the methods for both the production of neutrons & the measurement of their scattering by molecular crystals - the "how" - followed by a detailed survey of past, present & future applications - the "what". The coverage of both steady state & pulsed neutron sources & instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding & weak interactions, organometallics, supramolecular chemistry & crystal engineering, metal hydrides, charge density & pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules. Contents: Crystallography & the Importance of Structural Information; Neutron Scattering; Neutron Diffractometers; Review of Applications I: The Accurate Location of Atoms; Review of Applications II: Hydrogen Bonding & Other Intermolecular Interactions; Review of Applications III: Probing Vibrations & Disorder; Impact on Material Properties & Design; The Future: New Instruments, New Sources, New Techniques. Readership: Students & researchers involved in structural science, especially chemical crystallography.
Molecular Modeling Of Inorganic Compounds
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Author : Peter Comba
language : en
Publisher: John Wiley & Sons
Release Date : 2009-07-10
Molecular Modeling Of Inorganic Compounds written by Peter Comba and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-07-10 with Science categories.
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.
Cheminformatics Developments
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Author : Jan H. Noordik
language : en
Publisher: IOS Press
Release Date : 2004
Cheminformatics Developments written by Jan H. Noordik and has been published by IOS Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.
The developments in information technology in the last decades of the 20th century have fundamentally changed the way in which scientific information is being communicated and used. A scientific discipline where the impact of these changes has been particularly significant is (bio)chemistry. Up to less than 25 years ago, molecular modeling was a hardly-existent computational chemistry niche, only practiced at those few institutes that could afford the very expensive specialised hardware. Also rapid access to not only the primary literature but, possibly even more importantly, to the factual primary data about millions of chemical compounds, to reactions, structures, and spectra, and to the genomic data of various organisms including humans, can only be provided by digital storage and retrieval techniques. This book seeks to document some key developments in computerized chemical information in the last two decades of the past century. To put the developments into a historic perspective, the three opening chapters present review articles on the founding, the history, and the operation of three different representative European computer chemistry institutes.These introductory chapters are personal accounts of history and development and clearly show the different approaches and aims in setting up these (academic) research and/or service facilities for computer-aided chemistry and cheminformatics. The following chapters form a bridge to recent cheminformatics research by covering selected topics in the fields of organic synthesis, drug design, crystallography, modeling and chemistry teaching.
Polymorphism In Molecular Crystals
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Author : Joel Bernstein
language : en
Publisher: OUP Oxford
Release Date : 2002-05-17
Polymorphism In Molecular Crystals written by Joel Bernstein and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-05-17 with Science categories.
Polymorphism - the multiplicity of structures or forms - is a term that is used in many disciplines. In chemistry it refers to the existence of more than one crystal structure for a particular chemical substance. The properties of a substance are determined by its composition and by its structure. In the last two decades, there has been a sharp rise in the interest in polymorphic systems, as an intrinsically interesting phenomenon and as an increasingly important component in the development and marketing of a variety of materials based on organic molecules (e.g. pharmaceuticals, dyes and pigments, explosives, etc.). This book summarizes and brings up to date the current knowledge and understanding of polymorphism of molecular crystals, and concentrates it in one comprehensive source. The book will be an invaluable reference for students, researchers, and professionals in the field.
Industrial Applications Of Molecular Simulations
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Author : Marc Meunier
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Industrial Applications Of Molecular Simulations written by Marc Meunier and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
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
Molecular Docking For Computer Aided Drug Design
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Author : Mohane S. Coumar
language : en
Publisher: Academic Press
Release Date : 2021-02-17
Molecular Docking For Computer Aided Drug Design written by Mohane S. Coumar and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-17 with Medical categories.
Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource
Impact Of Zeolites And Other Porous Materials On The New Technologies At The Beginning Of The New Millennium
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Author : R. Aiello
language : en
Publisher: Elsevier
Release Date : 2002-08-16
Impact Of Zeolites And Other Porous Materials On The New Technologies At The Beginning Of The New Millennium written by R. Aiello and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-08-16 with Science categories.
Crystalline solids with highly structured micro-scale pores are called zeolites. Their well-defined structure and large contact surface make them extremely useful as catalysts. Their most common use is in washing powders. Different features are caused by the shape and size of the pores and the presence of different metals in the crystal structure. Research is conducted both towards better understanding of the relations between form and function and towards identifying new possible uses.This title presents a collection of contributions from internationally renowned researchers in the field of the Science and Technology of micro and mesoporous materials. The aim of the conference is to create an international forum where researchers from academia as well as from industry can discuss ideas and evaluate the impact of zeolites, and other porous materials, on new technologies at the beginning of the new millennium.·Gives the most recent developments in the origin, synthesis and characterisation of zeolitic materials·Outlines the impact and application of zeolites in various industrial processes·An adjourned state of art in the field of zeolites and other porous materials
Intermolecular Interactions In Crystals
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Author : Juan Novoa
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-10-27
Intermolecular Interactions In Crystals written by Juan Novoa and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-27 with Science categories.
This new book brings together the latest information on intermolecular bonding within molecular crystals, providing a very useful introductory text for graduates.
Introduction To Supramolecular Chemistry
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Author : Helena Dodziuk
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-08
Introduction To Supramolecular Chemistry written by Helena Dodziuk and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-08 with Science categories.
A new rapidly progressing field on the crossroads among chemistry, biochemistry, physics and technology - supramolecular chemistry - has just emerged. You have to be involved, to know what's going on in this domain and to take part in the development. This book will show you in a condensed form exciting phenomena unthinkable within the realm of classical organic chemistry (for example, alkali metal anions or cyclobutadiene stable for month at room temperature) that not only provide the basis for revolutionizing numerous branches of industry but also improve our understanding of the functioning of living organisms and of the origin of life. Designing supramolecular systems with desired properties will among others make chemical industry cleaner and more safe, electronics smaller by developing devices composed of single molecule or molecular aggregate. It will also entirely change the way we use energy resources. In addition, it will also transform the pharmaceutical industry and medicine by developing new ways of drugs administration and new composite biocompatible materials which will serve as implants of new generation changing dentistry, surgery, and other branches of medicine. You cannot afford to stand apart. With its brief but comprehensive and vivid presentation including the latest development, Introduction to Supramolecular Chemistry is the best method to get into this domain. This book provides an excellent summary of information scattered across the literature. The brief but comprehensive coverage of the whole field including practically all important group of compounds forming aggregates (in particular crown ethers, cavitands, fullerenes, cyclodextrins and their complexes) provisioning full references for the discussed subjects make this book of value not only for Ph.D. students and non-specialists in this domain but also for those working in the field. The book has been found to be a particularly useful resource for students and more generally for those wanting to get the up-to-date concise account of this exciting field.