Chemical Information And Computation

Author : Joseph J W McDouall
Publisher : Royal Society of Chemistry
Page : 284 pages
File Size : 50,8 Mb
Release : 2015-11-09
Category : Science
ISBN : 9781782625865

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Computational Quantum Chemistry by Joseph J W McDouall Pdf

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 44,5 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276

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Essentials of Computational Chemistry by Christopher J. Cramer Pdf

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Author : Anonim
Publisher : Unknown
Page : 262 pages
File Size : 52,8 Mb
Release : 2009
Category : Chemistry
ISBN : STANFORD:36105123659976

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Chemical Information and Computation by Anonim Pdf

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 Information and Communications
Publisher : National Academies Press
Page : 208 pages
File Size : 47,6 Mb
Release : 2003-11-28
Category : Computers
ISBN : 9780309087216

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Information and Communications 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 Information and Communications Pdf

Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.

Author : A Prasanna de Silva
Publisher : Royal Society of Chemistry
Page : 417 pages
File Size : 47,7 Mb
Release : 2016-01-13
Category : Science
ISBN : 9781782626237

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Molecular Logic-based Computation by A Prasanna de Silva Pdf

We all learn - in schools, factories, bars and streets. We gather, store, process and transmit information in society. Molecular systems involved in our senses and within our brains allow all this to happen and molecular systems allow living things of all kinds to handle information for the purpose of survival and growth. Nevertheless, the vital link between molecules and computation was not generally appreciated until a few decades ago. Semiconductor-based information technology had penetrated society at many levels and the interest in maintaining momentum of this revolution led to the consideration of molecules, among others, as possible information handlers. Such an overlap between the recent engineering-oriented revolution with the ancient biology-oriented success story is very interesting and George Boole's times in Ireland 150 years ago produced the logic ideas that provide the foundations of computation to this day. Molecular logic and computation is a field which is 17 years young, has had a healthy growth and is a story which deserves to be told. It is a growing branch of chemical science which highlights the connection between information technology (engineering and biological) and chemistry. The author and co-workers of this publication launched molecular logic as an experimental field by publishing the first research in the primary literature in 1993 and are uniquely placed to recount how the field has grown. There is no other book at present on molecular logic and computation and is more comprehensive than that found in any review available so far. It shows how designed molecules can play the role of information processors in a wide variety of situations, once we are educated by those information processors already available in the semiconductor electronics business and in the natural world. Following a short history of the field, is a set of primers on logic, computing and photochemical principles which are an essential basis in this field. The book covers all of the Boolean logic gates driven by a single input and all of those with double inputs and the wide range of designs which lie beneath these gates is a particular highlight. The easily-available diversity of chemical systems is another highlight, especially when it leads to reconfigurable logic gates. Further on in the book, molecular arithmetic and other more complex logic operations, including those with a memory and those which stray beyond binary are covered. Then follows molecular computing approaches which lie outside the Boolean blueprint, including quantum phenomena and finally, the book catalogues the useful real-life applications of molecular logic and computation which are already available. This book is an authoritative, state of the art, reference and a 'one-stop-shop' concerning the current state of the field for scientists, academics and postgraduate students.

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 : 46,6 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 : Andrew R. Leach,V.J. Gillet
Publisher : Springer
Page : 260 pages
File Size : 55,5 Mb
Release : 2007-09-04
Category : Science
ISBN : 9781402062919

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An Introduction to Chemoinformatics by Andrew R. Leach,V.J. Gillet Pdf

This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 40,7 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

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Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Author : Philip Judson
Publisher : Royal Society of Chemistry
Page : 223 pages
File Size : 48,9 Mb
Release : 2009
Category : Computers
ISBN : 9780854041602

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Knowledge-based Expert Systems in Chemistry by Philip Judson Pdf

This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory.

Author : Antonio Laganà,Gregory A. Parker
Publisher : Springer
Page : 208 pages
File Size : 45,9 Mb
Release : 2018-01-17
Category : Science
ISBN : 9783319623566

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Chemical Reactions by Antonio Laganà,Gregory A. Parker Pdf

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.

Author : National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Chemical Sciences Roundtable
Publisher : National Academies Press
Page : 235 pages
File Size : 46,8 Mb
Release : 1999-08-31
Category : Mathematics
ISBN : 9780309184021

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Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology by National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Chemical Sciences Roundtable Pdf

The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.

Author : Anonim
Publisher : Unknown
Page : 266 pages
File Size : 53,8 Mb
Release : 2007
Category : Chemistry
ISBN : STANFORD:36105123596905

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Chemical Information and Computation by Anonim Pdf

Author : National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Chemical Sciences Roundtable
Publisher : National Academies Press
Page : 235 pages
File Size : 47,6 Mb
Release : 1999-10-01
Category : Mathematics
ISBN : 9780309065771

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Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology by National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Chemical Sciences Roundtable Pdf

The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.

Author : Committee on Mathematical Challenges from Computational Chemistry,Commission on Physical Sciences, Mathematics, and Applications,Division on Engineering and Physical Sciences,National Research Council
Publisher : National Academies Press
Page : 144 pages
File Size : 48,8 Mb
Release : 1995-04-12
Category : Mathematics
ISBN : 9780309560641

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Mathematical Challenges from Theoretical/Computational Chemistry by Committee on Mathematical Challenges from Computational Chemistry,Commission on Physical Sciences, Mathematics, and Applications,Division on Engineering and Physical Sciences,National Research Council Pdf

Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Author : Mihai V. Putz
Publisher : Unknown
Page : 0 pages
File Size : 51,8 Mb
Release : 2012
Category : Cheminformatics
ISBN : 161209712X

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Chemical Information and Computational Challenges in the 21st Century by Mihai V. Putz Pdf

While many fields of our current life and technology make use of the involvement of chemistry, even in a subtle way as quantum-, mathematical-, physical-, nano-, bio-, or eco-, and chemical disciplines, the chemistry itself drives almost all nature cycles through the atomic and molecular structure and reactivity universal principles. This book presents an interdisciplinary-internationally picture of chemical information embedded in various micro- and macro- systems in order to show how fertile the field of research and knowledge is thanks to chemistry.