Implications Of Molecular And Materials Structure For New Technologies

Author : Judith A K Howard,Frank H. Allen,Gregory P. Shields
Publisher : Springer Science & Business Media
Page : 363 pages
File Size : 53,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401146531

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Implications of Molecular and Materials Structure for New Technologies by Judith A K Howard,Frank H. Allen,Gregory P. Shields Pdf

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.

Author : Peter Comba,Trevor W. Hambley,Bodo Martin
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 45,5 Mb
Release : 2009-07-10
Category : Science
ISBN : 9783527628131

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Molecular Modeling of Inorganic Compounds by Peter Comba,Trevor W. Hambley,Bodo Martin Pdf

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 : Chick C Wilson
Publisher : World Scientific Publishing Company
Page : 384 pages
File Size : 43,7 Mb
Release : 2000-02-18
Category : Technology & Engineering
ISBN : 9789813105409

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Single Crystal Neutron Diffraction From Molecular Materials by Chick C Wilson Pdf

This important book presents a comprehensive account of the techniques and applications of single crystal neutron diffraction in the area of chemical crystallography and molecular structure. Beginning with a brief description of the general principles and the reasons for choosing the technique — the “why” — the book covers the methods for both the production of neutrons and the measurement of their scattering by molecular crystals — the “how” — followed by a detailed survey of past, present and future applications — the “what”. The coverage of both steady state and pulsed neutron sources and 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 and weak interactions, organometallics, supramolecular chemistry and crystal engineering, metal hydrides, charge density and pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules.

Author : Joel Bernstein
Publisher : Oxford University Press
Page : 429 pages
File Size : 42,8 Mb
Release : 2002
Category : Science
ISBN : 9780198506058

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Polymorphism in Molecular Crystals by Joel Bernstein Pdf

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.

Author : Joel Bernstein
Publisher : International Union of Crystal
Page : 602 pages
File Size : 44,8 Mb
Release : 2020-05-14
Category : Science
ISBN : 9780199655441

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Polymorphism in Molecular Crystals 2e by Joel Bernstein Pdf

Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

Author : Mohane S. Coumar
Publisher : Academic Press
Page : 522 pages
File Size : 46,7 Mb
Release : 2021-02-17
Category : Medical
ISBN : 9780128223130

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Molecular Docking for Computer-Aided Drug Design by Mohane S. Coumar Pdf

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

Author : Jan H. Noordik
Publisher : IOS Press
Page : 236 pages
File Size : 51,8 Mb
Release : 2004
Category : Science
ISBN : 1586034502

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Cheminformatics Developments by Jan H. Noordik Pdf

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.

Author : Marc Meunier
Publisher : CRC Press
Page : 413 pages
File Size : 43,7 Mb
Release : 2016-04-19
Category : Science
ISBN : 9781439861028

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Industrial Applications of Molecular Simulations by Marc Meunier Pdf

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

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century
Publisher : National Academies Press
Page : 238 pages
File Size : 45,6 Mb
Release : 2003-03-19
Category : Science
ISBN : 9780309168397

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Beyond the Molecular Frontier by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century Pdf

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Author : British Library. Document Supply Centre
Publisher : Unknown
Page : 844 pages
File Size : 49,6 Mb
Release : 1999
Category : Conference proceedings
ISBN : STANFORD:36105024775129

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Index of Conference Proceedings by British Library. Document Supply Centre Pdf

Author : C. Claeys
Publisher : Gulf Professional Publishing
Page : 1149 pages
File Size : 46,6 Mb
Release : 2004
Category : Catalysis
ISBN : 9780444518279

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Recent Advances in the Science and Technology of Zeolites and Related Materials by C. Claeys Pdf

Recent Advances in Science and Technology of Zeolites and Related Materials is a collection of oral and poster communications, presented during the 14th International Zeolite Conference (IZC). The conference was hosted by the Catalysis Society of South Africa. In the tradition of the IZC series, this Conference provides a forum for the presentation of new knowledge in the science and technology of zeolites and related materials. Papers presented cover a wide range of topics that include synthesis, structure determination, characterisation, modelling, and catalysis. This highly visual book is a must for readers looking to stay up-to-date on zeolite science. * This three-part volume provides valuable information on zeolites and related materials * Includes papers that cover topics such as structure determination, modelling and separation processes * Contains new and exciting developments in the field

Author : Jai K. Nigam,Paras N. Prasad
Publisher : Springer Science & Business Media
Page : 596 pages
File Size : 40,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461538561

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Frontiers of Polymer Research by Jai K. Nigam,Paras N. Prasad Pdf

This book represents the proceedings of the First International Conference on Frontiers of Polymer Research held in New Delhi, India during January 20-25, 1991. Polymers have usually been perceived as substances to be used in insulations, coatings, fabrics, and structural materials. Defying this classical view, polymers are emerging as a new class of materials with potential applications in many new technologies. They also offer challenging opportunities for fundamental research. Recognizing a tremendous growth in world wide interest in polymer research and technology, a truly global "1st International Conference on Frontiers of Polymer Research" was organized by P. N. Prasad (SUNY at Buffalo), F. E. Karasz (University of Massachusetts) and J. K. Nigam (Shriram Institute for Industrial Research, India). The 225 participants represented 25 countries and a wide variety of academic, industrial and government groups. The conference was inaugurated by the Prime Minister of India, Mr. Chandra Shekhar and had a high level media coverage. The focus of the conference was on three frontier areas of polymer research: (i) Polymers for photonics, where nonlinear optical properties of polymers show great promise, (ii) Polymers for electronics, where new conduction mechanisms and photophysics have generated considerable enthusiasm and (iii) High performance polymers as new advanced polymers have exhibited exceptionally high mechanical strength coupled with light weight.

Author : Sunil K Sinha,Milan K Sanyal,Chun Keung Loong
Publisher : World Scientific
Page : 430 pages
File Size : 43,6 Mb
Release : 2021-03-23
Category : Science
ISBN : 9789811231520

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Advanced Characterization Of Nanostructured Materials: Probing The Structure And Dynamics With Synchrotron X-rays And Neutrons by Sunil K Sinha,Milan K Sanyal,Chun Keung Loong Pdf

Advanced Characterization of Nanostructured Materials — Probing the Structure and Dynamics with Synchrotron X-Rays and Neutrons is a collection of chapters which review the characterization of the structure and internal dynamics of a wide variety of nanostructured materials using various synchrotron X-ray and neutron scattering techniques. It is intended for graduate students and researchers who might be interested in learning about and applying these methods. The authors are well-known practitioners in their fields of research who provide detailed and authoritative accounts of how these techniques have been applied to study systems ranging from thin films and monolayers on solid surfaces and at liquid-air, liquid-liquid and solid-liquid interfaces; nanostructured composite materials; battery materials, and catalytic materials. While there have been a great many books published on nanoscience, there are relatively few that have discussed in one volume detailed synchrotron X-ray and neutron methods for advanced characterization of nanomaterials in thin films, composite materials, catalytic and battery materials and at interfaces. This book should provide an incentive and a reference for researchers in nanomaterials for using these techniques as a powerful way to characterize their samples. It should also help to popularize the use of synchrotron and neutron facilities by the nanoscience community.

Author : V.P. Gupta
Publisher : Elsevier
Page : 692 pages
File Size : 47,9 Mb
Release : 2022-08-21
Category : Science
ISBN : 9780323914703

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Molecular and Laser Spectroscopy by V.P. Gupta Pdf

Molecular and Laser Spectroscopy, Advances and Applications: Volume 3 gives students and researchers an up-to-date understanding of the fast-developing area of molecular and laser spectroscopy. This book covers basic principles and advances in several conventional as well as new and upcoming areas of molecular and laser spectroscopy. This third volume is an extension of the two previous volumes of the same title and includes all-new topics. Each chapter is devoted to a particular fast-growing area of research and fills the gap between elementary texts and advanced material found in research articles. Some of the topics covered include: terahertz spectroscopy and its applications in health care· linear and non-linear vibrational optical activity spectroscopy; cascade laser IR-spectroscopy and frequency comb techniques; step-scan infrared spectroscopy (absorption and emission) for detecting reaction intermediates· surface-enhanced (SERS) and tip-enhanced (TERS) Raman scattering; infrared and Raman micro-spectroscopy; time-resolved linear and non-linear infrared spectroscopy using pico-second and femtosecond lasers. The spectroscopic techniques have been applied to medical sciences, forensics, security, material science, agriculture, food, chemical, pharmaceutical and petrochemical industries and used to study molecular vibrational dynamics, and hydrogen bonding in ground and excited states. This book serves as a valuable resource for students, teachers, and beginning researchers engaged in the area of molecular and laser spectroscopy. On account of the wide range of applications, researchers and scientific personnel in many industries will find this book useful for learning about the latest techniques and putting them to practical use. Written by eminent research scientists having an intricate knowledge of the latest activities in the field Includes exhaustive lists of research articles, reviews, and books at the end of each chapter to aid in further pursuit of research activity Uses illustrative examples of the varied applications to provide a practical guide to those interested in using molecular and laser spectroscopy tools in their research Each chapter is written in simple, clear language and develops its topic systematically, from basics to the latest developments and future projections

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century,Organizing Committee for the Workshop on Materials and Manufacturing
Publisher : National Academies Press
Page : 98 pages
File Size : 52,7 Mb
Release : 2003-06-16
Category : Technology & Engineering
ISBN : 9780309085120

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Materials Science and Technology by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century,Organizing Committee for the Workshop on Materials and Manufacturing Pdf

The report assesses the current state of chemistry and chemical engineering at the interface with materials science and identifies challenges for research. Recent advances are blurring the distinction between chemistry and materials science and are enabling the creation of new materials that, to date, have only been predicted by theory. These advances include a greater ability to construct materials from molecular components, to design materials for a desired function, to understand molecular "self-assembly, and to improve processes by which the material is "engineered" into the final product.