Personal Computers In Chemistry

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Computational Chemistry Using the PC

Author : Donald W. Rogers
Publisher : John Wiley & Sons
ISBN 13 : 0471474916
Total Pages : 371 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Computational Chemistry Using the PC by : Donald W. Rogers

Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

Knowledge-based Expert Systems in Chemistry

Author : Philip Judson
Publisher : Royal Society of Chemistry
ISBN 13 : 0854041605
Total Pages : 223 pages
Book Rating : 4.8/5 (54 download)

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Book Synopsis Knowledge-based Expert Systems in Chemistry by : Philip Judson

Download or read book Knowledge-based Expert Systems in Chemistry written by Philip Judson and published by Royal Society of Chemistry. This book was released on 2009 with total page 223 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

PCs for Chemists

Author : J. Zupan
Publisher : Elsevier
ISBN 13 : 0080868320
Total Pages : 233 pages
Book Rating : 4.0/5 (88 download)

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Book Synopsis PCs for Chemists by : J. Zupan

Download or read book PCs for Chemists written by J. Zupan and published by Elsevier. This book was released on 1990-02-01 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented. The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.

Computer Simulation in Chemical Physics

Author : M.P. Allen
Publisher : Springer Science & Business Media
ISBN 13 : 9401116792
Total Pages : 522 pages
Book Rating : 4.4/5 (11 download)

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Book Synopsis Computer Simulation in Chemical Physics by : M.P. Allen

Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.

Chemical Structures

Author : Wendy A. Warr
Publisher : Springer Science & Business Media
ISBN 13 : 364273975X
Total Pages : 456 pages
Book Rating : 4.6/5 (427 download)

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Book Synopsis Chemical Structures by : Wendy A. Warr

Download or read book Chemical Structures written by Wendy A. Warr and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the Proceedings of the conference 'Chemical Structures: The International Language of Chemistry' which was held at Leeuwenhorst Congress Centre, Noordwijkerhout in the Netherlands, between May 31 and June 4, 1987. The conference was jointly sponsored by the Chemical Structure Association, the American Chemical Society Division of Chemical Information, and the Chemical Information Groups of the Royal Society of Chemistry and the German Chemical Society. The purpose of the conference was to bring together experts and an international professional audience to discuss and to further basic and applied research and development in the processing, storage, retrieval and use of chemical structures, to focus international attention on the importance of chemical information and the vital research being carried out in chemical information science and to foster co-operation among major chemical information organisations in North America and Europe. Subjects covered included integrated in-house databases, substructure searching methodology, spectral databanks, new technologies (microcomputers, CD-ROM, parallel processing and expert systems) and chemical reactions. The keynote address was given by Mike Lynch of the University of Sheffield. In this, the opening chapter of the book, Mike discusses progress made in chemical information science in the last fifteen years and describes his own approach to research. In a plenary session, Myra Williams of Merck, Sharp and Dohme considered future trends from the point of view of the information manager and strategic planner in industry. She emphasises the need for integration, open architecture and a uniform user interface.

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Computers and Their Applications to Chemistry

Author : Ramesh Kumari
Publisher : CRC Press
ISBN 13 : 9780849324208
Total Pages : 284 pages
Book Rating : 4.3/5 (242 download)

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Book Synopsis Computers and Their Applications to Chemistry by : Ramesh Kumari

Download or read book Computers and Their Applications to Chemistry written by Ramesh Kumari and published by CRC Press. This book was released on 2002 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: It's not just test tubes and Bunsen burners anymore. Computers now rank at or near the top of the list of a chemist's most indispensable tools, and it's safe to say that no chemistry student will get very far without a good working knowledge of computers and the concepts of computer programming. Designed specifically to ensure undergraduate chemistry students have this basic proficiency, Computers and Their Applications to Chemistry introduces the fundamentals of computers, then builds a solid foundation in programming using the BASIC programming language and simple examples from chemistry. The author's straightforward approach moves smoothly from simple to complex ideas, from elementary input/output statements through data string manipulation and searching methods to graphics and numerical methods. The last two chapters discuss a variety of available software packages particularly useful in chemistry. Each chapter includes a number of solved examples followed by a set of review questions that reinforce and stimulate interest in the ideas presented.

Chemical Modelling

Author : Alan Hinchliffe
Publisher : Royal Society of Chemistry
ISBN 13 : 0854042482
Total Pages : 489 pages
Book Rating : 4.8/5 (54 download)

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Book Synopsis Chemical Modelling by : Alan Hinchliffe

Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2008 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology

Author : P Valko
Publisher : Elsevier
ISBN 13 : 0080868312
Total Pages : 340 pages
Book Rating : 4.0/5 (88 download)

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Book Synopsis Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology by : P Valko

Download or read book Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology written by P Valko and published by Elsevier. This book was released on 1989-01-01 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a practical introduction to numerical methods and presents BASIC subroutines for real-life computations in the areas of chemistry, biology, and pharmacology. The choice of BASIC as the programming language is motivated by its simplicity, its availability on all personal computers and by its power in data acquisition. While most of the scientific packages currently available in BASIC date back to the period of limited memory and speed, the subroutines presented here can handle a broad range of realistic problems with the power and sophistication needed by professionals and with simple, step-by-step instructions for students and beginners.Please note that a diskette containing the 37 program modules and 39 sample programs listed in the book is no longer available.The main task considered in the book is that of extracting useful information from measurements via modelling, simulation, and statistical data evaluations. Efficient and robust numerical methods have been chosen to solve related problems in numerical algebra, nonlinear equations and optimization, parameter estimation, signal processing, and differential equations. For each class of routines an introduction to the relevant theory and techniques is given, so that the reader will recognise and use the appropriate method for solving his or her particular problem. Simple examples illustrate the use and applicability of each method.

Reviews in Computational Chemistry, Volume 17

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0471458813
Total Pages : 431 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 17 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Essentials of Computational Chemistry

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
ISBN 13 : 1118712277
Total Pages : 624 pages
Book Rating : 4.1/5 (187 download)

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Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer

Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computer Applications in Chemistry

Author : Klaus Ebert
Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 736 pages
Book Rating : 4.F/5 ( download)

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Book Synopsis Computer Applications in Chemistry by : Klaus Ebert

Download or read book Computer Applications in Chemistry written by Klaus Ebert and published by John Wiley & Sons. This book was released on 1989 with total page 736 pages. Available in PDF, EPUB and Kindle. Book excerpt: This versatile introduction to the application of (personal) computers in chemical research activities can be used as a textbook practical manual reference book study guide for independent learning Mathematical solutions and sample programs are presented for a large number of common chemical and physical problems. Computer graphics, the use of PCs in modelling and simulation studies, and data processing are also treated. Although its approach is initially elementary, the book covers most of the mathematical methods needed in research. Practical examples from chemistry, chemical engineering, biology, and pharmacy illustrate these methods. Chemists will find in this comprehensive introduction all the knowledge they need to modify existing programs or to develop new ones to meet their needs. Special feature: Enclosed are two diskettes (in ASCII code) which contain all the programs given in the book in both BASIC and PASCAL. The diskettes are suitable for all IBM-compatible PCs.

Computer Chemistry

Author : Mario Marsili
Publisher : CRC Press
ISBN 13 : 1351367463
Total Pages : 208 pages
Book Rating : 4.3/5 (513 download)

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Book Synopsis Computer Chemistry by : Mario Marsili

Download or read book Computer Chemistry written by Mario Marsili and published by CRC Press. This book was released on 2017-07-28 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Chemistry illustrates the methods and philosophies of how a computer can be instructed to "understand" chemical facts, formulas and rules. It focuses on discussions of all of the major sections in both theoretical framework and practical application through examples. It includes the Synthesis Design Systems for the simulation of chemical reactions, the Structure Elucidation Systems for the interpretation of spectral data, the Molecular Modelling Systems for the visualization of chemical structures and the calculation of physico-chemical parameters.

Computational Chemistry Using the PC

Author : Donald Rogers
Publisher : VCH Publishers
ISBN 13 :
Total Pages : 272 pages
Book Rating : 4.X/5 (3 download)

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Book Synopsis Computational Chemistry Using the PC by : Donald Rogers

Download or read book Computational Chemistry Using the PC written by Donald Rogers and published by VCH Publishers. This book was released on 1994 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.

Chemical Information

Author : Harry R. Collier
Publisher : Springer Science & Business Media
ISBN 13 : 3642751652
Total Pages : 309 pages
Book Rating : 4.6/5 (427 download)

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Book Synopsis Chemical Information by : Harry R. Collier

Download or read book Chemical Information written by Harry R. Collier and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the full text of twenty-six of the thirty-one papers given at the Montreux 1989 International Chemical Information Conference in Montreux, Switzerland between 26 and 28 September 1989. The five papers omitted were due to their late completion and subsequent unavailability for incorporation in this volume. Of the twenty-six papers included, all but three were delivered to Infonortics in diskette form between 1 July and 1 August 1989; by 17 August 1989 the 310 pages of text and figures were typeset and scanned graphics inserted. By 26 September 1989 all copies were printed in England and delivered to the Montreux Congress Centre in Switzerland. The rapid and efficient process reflects creditably on all parties concerned, especially on the authors who followed assiduously the detailed instructions concerning presentation they were given. Conventional publishing is not so rapid, but conventional publishing does give time for authors to proof-read their texts, make correc tions and add material, and gives time for the publisher to index the work thoroughly and completely. The current Proceedings have not been proof-read by the authors, nor is there an index. I hope that readers will appreciate this trade-off between currency and thoroughness and will recognise some of the limitations imposed by publishing proceedings at the same time the conference is held. H.R. Collier Infonortics Ltd., August 1989 Caine, Wiltshire, England v Table of Contents Chemical information as a commercial marketplace E. Garfield ..•.•.•••..........•.•...•............•.•...•.

A New History of Modern Computing

Author : Thomas Haigh
Publisher : MIT Press
ISBN 13 : 0262366479
Total Pages : 545 pages
Book Rating : 4.2/5 (623 download)

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Book Synopsis A New History of Modern Computing by : Thomas Haigh

Download or read book A New History of Modern Computing written by Thomas Haigh and published by MIT Press. This book was released on 2021-09-14 with total page 545 pages. Available in PDF, EPUB and Kindle. Book excerpt: How the computer became universal. Over the past fifty years, the computer has been transformed from a hulking scientific supertool and data processing workhorse, remote from the experiences of ordinary people, to a diverse family of devices that billions rely on to play games, shop, stream music and movies, communicate, and count their steps. In A New History of Modern Computing, Thomas Haigh and Paul Ceruzzi trace these changes. A comprehensive reimagining of Ceruzzi's A History of Modern Computing, this new volume uses each chapter to recount one such transformation, describing how a particular community of users and producers remade the computer into something new. Haigh and Ceruzzi ground their accounts of these computing revolutions in the longer and deeper history of computing technology. They begin with the story of the 1945 ENIAC computer, which introduced the vocabulary of "programs" and "programming," and proceed through email, pocket calculators, personal computers, the World Wide Web, videogames, smart phones, and our current world of computers everywhere--in phones, cars, appliances, watches, and more. Finally, they consider the Tesla Model S as an object that simultaneously embodies many strands of computing.

Chemical Information 2

Author : Harry R. Collier
Publisher : Springer Science & Business Media
ISBN 13 : 3642858724
Total Pages : 234 pages
Book Rating : 4.6/5 (428 download)

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Book Synopsis Chemical Information 2 by : Harry R. Collier

Download or read book Chemical Information 2 written by Harry R. Collier and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the full text of twenty ofthe twenty-one papers given at the Montreux 1990 International Chemical Information Conference in Mon treux, Switzerland between 24 and 26 September 1990. The one paper that is omitted was not received in time for incorporation in these Proceedings. The papers reflect the diverse nature of chemical information, an information field that has usually been in the forefront of applying new technology to solving information problems. In many ways, the electronic information revolution is still in its infancy; during the Montreux conferences, we intend to chart the dynamic interaction between chemical information and new technology. One publishing problem with an information field that moves so rapidly is the constant need to make printed information available within weeks or months of it being written. The majority of papers in this volume were written during the period May - July 1990. Conventional publishing, of course, allows authors time to proof-read their texts, to make changes and corrections and allows time for the contents to be indexed extensively. Time, however, is a luxury in the case of conference proceedings in the area of chemical, pharmaceutical and patent information at the beginning of the 1990s. We hope readers will appreciate the necessary trade-off that has had to take place between text thoroughly prepared, revised, indexed and corrected; and text that is available for general readership soon after it was written.