Computers And Their Applications To Chemistry
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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 Their Applications To Chemistry 2nd Edition
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Author : P Kumar
language : en
Publisher:
Release Date :
Computers Their Applications To Chemistry 2nd Edition written by P Kumar and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
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.
Computer Applications In Chemistry
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Author : Kishor Arora
language : en
Publisher:
Release Date : 2004-01-01
Computer Applications In Chemistry written by Kishor Arora and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-01-01 with categories.
Applications Of Computer In Chemistry Are Now A Part Of Curriculum In B.Sc. And M.Sc. Classes Of Most Of The Universities. This Portion Has Been Introduced By U.G.C. In The Model Course Curriculum As Well. The Present Book Focuses On The Use Of This Electronic Machine In Dealing With The Problems Of Chemistry. Main Attention Has Been Focused On Development Of Programming Logic And Technique Particularly Dealing With The Problems Of Chemistry Which Should Be The Most Important Part Before Actually Writing Any Computer Program. Fundamentals Of Three Languages Viz. Basic, Fortran And C-Language, Have Been Included In This Book. Most Of The Programs In This Book Are Given In Basic Language As It Is Easy To Learn And Interactive Too. Ample Programs Are Also Given In Fortran And C-Language. It Is Has Been Tried To Include All The Programs In This Book With Their Outputs. Hope This Book Will Serve The Purpose And Will Prove To Be Useful For The Students Pursuing Studies In Chemistry At B.Sc. Or M.Sc. Level.ContentsIntroduction To Computers; Fundamental Concepts Of Programming; Ms-Dos And Its Use; Fundamentals Of Basic Programming; Fundamentals Of Fortran Programming; Fundamentals Of C-Language; Some Useful Programs In Chemistry; Etc.
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.
Computer Applications In Chemistry
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Author : Klaus Ebert
language : en
Publisher: John Wiley & Sons
Release Date : 1989
Computer Applications In Chemistry written by Klaus Ebert 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 1989 with Science categories.
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.
Computers In Chemistry
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Author : K. V. Raman
language : en
Publisher: Tata McGraw-Hill Education
Release Date : 1993
Computers In Chemistry written by K. V. Raman and has been published by Tata McGraw-Hill Education this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Chemistry categories.
The book describes the fundamentals of computers to enable students to develop and write simple programs related to chemistry. Written with an aim to fill the void existing at graduate level, the attempt here has been to trigger the interest of the students in the direction of the growing application potential of computers in the field of chemistry. The language discussed are BASIC, FORTRAN and C. Beginning first with the principles of a language, the book describes control statements and gives a brief introduction to arrays, functions, sub-routines and sequential files.
Computer Applications In Pharmaceutical Research And Development
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Author : Sean Ekins
language : en
Publisher: John Wiley & Sons
Release Date : 2006-07-11
Computer Applications In Pharmaceutical Research And Development written by Sean Ekins 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 2006-07-11 with Medical categories.
A unique, holistic approach covering all functions and phases of pharmaceutical research and development While there are a number of texts dedicated to individual aspects of pharmaceutical research and development, this unique contributed work takes a holistic and integrative approach to the use of computers in all phases of drug discovery, development, and marketing. It explains how applications are used at various stages, including bioinformatics, data mining, predicting human response to drugs, and high-throughput screening. By providing a comprehensive view, the book offers readers a unique framework and systems perspective from which they can devise strategies to thoroughly exploit the use of computers in their organizations during all phases of the discovery and development process. Chapters are organized into the following sections: * Computers in pharmaceutical research and development: a general overview * Understanding diseases: mining complex systems for knowledge * Scientific information handling and enhancing productivity * Computers in drug discovery * Computers in preclinical development * Computers in development decision making, economics, and market analysis * Computers in clinical development * Future applications and future development Each chapter is written by one or more leading experts in the field and carefully edited to ensure a consistent structure and approach throughout the book. Figures are used extensively to illustrate complex concepts and multifaceted processes. References are provided in each chapter to enable readers to continue investigating a particular topic in depth. Finally, tables of software resources are provided in many of the chapters. This is essential reading for IT professionals and scientists in the pharmaceutical industry as well as researchers involved in informatics and ADMET, drug discovery, and technology development. The book's cross-functional, all-phases approach provides a unique opportunity for a holistic analysis and assessment of computer applications in pharmaceutics.
Theory And Applications Of Computational Chemistry
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Author : Clifford Dykstra
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Theory And Applications Of Computational Chemistry written by Clifford Dykstra and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Science categories.
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 In Chemical And Biochemical Research V1
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Author : C.E. Klopfenstein
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Computers In Chemical And Biochemical Research V1 written by C.E. Klopfenstein and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Computers in Chemical and Biochemical Research, Volume 1, is the first of multi-volume series that provides updated information on developments in computer-assisted techniques for chemical and biochemical research. Each volume will include a variety of review articles by expert practicing computer-chemists and biochemists, dealing with a wide array of topics. These will range from delineations of design philosophies and of laboratory computer systems to descriptions of special computer hardware developed to solve specific problems. Also included will be articles discussing algorithms, languages, and programming techniques; articles devoted to the more important applications of digital computer methods to specific problems (e.g., Fourier transform spectrometry, stopped-flow kinetics, automated spectrophotometry); and aticles devoted to techniques for training both graduates and undergraduates in laboratory computing. The present text contains seven chapters and begins with a description of an educational program on digital computer instrumentation for the chemistry laboratory. Subsequent chapters cover topics such as multiprocessor systems in laboratory automation; a simple computer system for on-line data collection and manipulation in the biochemical laboratory; Fourier transform spectroscopy; and a small computer system used to collect and process data from three electron spin resonance spectrometers at the University of Oregon.