Computers In Chemistry
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Chemistry By Computer
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Author : Stephen Wilson
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Chemistry By Computer written by Stephen Wilson 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.
Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.
Computers And Their Applications To Chemistry
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Author : Ramesh Kumari
language : en
Publisher: CRC Press
Release Date : 2002
Computers And Their Applications To Chemistry written by Ramesh Kumari and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with Computers categories.
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.
Computers In Analytical Chemistry
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Author : R Belcher
language : en
Publisher: Elsevier
Release Date : 2013-10-22
Computers In Analytical Chemistry written by R Belcher and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.
This text is primarily intended for readers who have some background in chemistry and who wish to find out more about the ways in which computers and electronics are influencing the techniques of observing chemical systems, the acquisition of data, its storage, and its transmission from one location to another. Many important concepts - such as interfacing, data collection, data bases, information services and computer networks - are covered in an easily assimilated and comprehensive way.
Knowledge Based Expert Systems In Chemistry
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Author : Philip Judson
language : en
Publisher: Royal Society of Chemistry
Release Date : 2009
Knowledge Based Expert Systems In Chemistry written by Philip Judson 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 2009 with Computers categories.
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.
Using Computers In Chemistry And Chemical Education
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Author : Theresa Julia Zielinski
language : en
Publisher:
Release Date : 1997
Using Computers In Chemistry And Chemical Education written by Theresa Julia Zielinski and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Education categories.
Based on how computers are used in research and industry, this timely volume provides a practical curriculum for using computers in training chemists and other professionals. It spans the full range of applications, from spreadsheets to specialized software for ab initio calculations. With contributions from experts in a variety of fields, the book will be invaluable for anyone developing a college-level course in chemistry.
Computer In Chemistry Set Of 2 Vols
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Author : G. R. Chatwall
language : en
Publisher:
Release Date : 1998-01-01
Computer In Chemistry Set Of 2 Vols written by G. R. Chatwall and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-01-01 with categories.
Computational Methods Are Important To All Branches Of Science. The Use Of Computers In Chemical Research Has Expanded Quickly And Research Groups Specializing In The Application Of Computational Methods To Chemical Problems Have Been Formed In Academia And In Industry.The Present Book, In Two Volumes, Is A Pioneering Work Which Discusses Many Fundamental Issues Viz. System Theory For Computational And Inferential Chemistry, Density Functional Theory And Computer; Collisional Relaxation Via Eigenfunctional Eigenvalue Expansion By Computers, Modified Qcff Program By Computer; Simulation Of Infrared Spectra By Computer, Chemistry Instruction Through Computer; Condensed Matter Simulation, Prolog, Programming In Logic; Ground State Of The Helium Atom; Localized Molecular Orbitals (Mcscf); Van Der Wals Surfaces And Volumes; Anisotropy And Short Range Atom; Valence Bond Treatment; The Structure Of Linc, Nanc, And Knc; Electrostatic Potential And Partial Charges; Intramolecular Hydrogen Bonding; Amino Acide Pka; Computer Interfacing In Instrumental Analysis Etc. In All There Are 40 Chapters.
Computer Software Applications In Chemistry
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Author : Peter C. Jurs
language : en
Publisher: John Wiley & Sons
Release Date : 1996-02-02
Computer Software Applications In Chemistry written by Peter C. Jurs 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 1996-02-02 with Science categories.
Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.
Computers In Analytical Chemistry
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Author : Charles H. Orr
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computers In Analytical Chemistry written by Charles H. Orr 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.
The analytical chemist is in the forefront of the race to use computers in laboratory work. The modern laboratory has a large number of instruments churning out information, and mechanized procedures for handling the huge amount of data are imperative. The marriage of instruments and computers is offered as a way of easing the burden on the scientist, as well as optimiz ing the performance of the analytical instruments. Computer systems can be applied to all the major analytical instrument procedures, and many of the leading instrument manufacturers are developing and producing systems for use in the laboratory, both for data acquisition and for control purposes. It is, therefore, timely that the session on computers in analytical chem istry of the Eastern Analytical Symposium, held in November 1968, be published in this series, which has as its aim progress in analytical chemistry. The contents are wide-ranging and include applications to mass spectrometry, X-ray spectrography, nuclear magnetic resonance spectroscopy, gas chroma tography, infrared spectrography, the use of dedicated computers, and the multiple user laboratory. Thanks are due to the authors of the papers and to the session chairmen for their efforts in the production of this very worthwhile addition to the series.
Software Development In Chemistry 4
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Author : Johann Gasteiger
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Software Development In Chemistry 4 written by Johann Gasteiger 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.
Bringing together scientists from the various disciplines of chemistry who are actively engaged in developing software and using computers to solve their problems was the main objective of the 4th workshop 'Computers in Chemistry' (November 22-24, 1989) held in Hochfilzen, Tyrol. Fields covered include molecular modelling, chemometrics, synthesis planning, computer science.
Impact Of Advances In Computing And Communications Technologies On Chemical Science And Technology
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 1999-08-31
Impact Of Advances In Computing And Communications Technologies On Chemical Science And Technology written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-08-31 with Mathematics categories.
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.