Computer Software Applications in Chemistry

Computer Software Applications in Chemistry
Author: Peter C. Jurs
Publisher: John Wiley & Sons
Total Pages: 306
Release: 1996-02-02
Genre: Science
ISBN: 9780471105879
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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 and Their Applications to Chemistry

Computers and Their Applications to Chemistry
Author: Ramesh Kumari
Publisher: Alpha Science Int'l Ltd.
Total Pages: 360
Release: 2005
Genre: Computers
ISBN: 9781842652589
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Introduces the fundamentals of BASIC, FORTRAN and C++ language using the concepts of Chemistry. This book includes an account of various statements input/output, format, control (if - then - else, go to, do loops and more has been illustrated by various examples.

Computer Applications in Chemistry

Computer Applications in Chemistry
Author: R. Sambasiva Rao
Publisher:
Total Pages: 405
Release: 2010
Genre: Chemistry
ISBN: 9786000028169
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The book contains 11 chapters dealing with introduction to computer hardware/software categories viz., operating systems, application packages and FORTRAN language and application of statistical and mathematical algorithms to chemical tasks.Chapter 1 gives a bird?s eye view of computer hardware developments and software categories viz., operating systems, application packages and FORTRAN in different versions. Chapter 2 discusses the vocabulary of FORTRAN in terms of important categories viz. sequence, transfer control, repetition, subroutine and input/output statements, specification and term.

Chemistry by Computer

Chemistry by Computer
Author: Stephen Wilson
Publisher: Springer Science & Business Media
Total Pages: 233
Release: 2012-12-06
Genre: Science
ISBN: 1461321379
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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 Programs for Chemistry

Computer Programs for Chemistry
Author: DeLos DeTar
Publisher: Elsevier
Total Pages: 309
Release: 2012-12-02
Genre: Science
ISBN: 0323156614
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Computer Programs for Chemistry, Volume 4, aims to make available a useful collection of tested programs, which may be expected to have a long useful life. Since the programs in each volume are represented by considerably over 10,000 source cards, arrangements have been made to provide a master tape for each volume. The programs in the series fall into two broad classes: complete packages and subroutines. ANSI FORTRAN has been chosen as the language since it provides adequate flexibility and excellent compatibility. But where departures are needed for efficiency, the editors have not hesitated to allow use of small subroutines in nonstandard FORTRAN or in assembly language, with careful documentation. The programs discussed in this volume include LSKIN2, FRS3, GENLSS, CDORD, EQCENT, EDITQ and EDITID, LORAK, and INDEX. Anyone who intends to use computer techniques will have to learn about computer hardware and computer software. To use effectively even the stand-alone programs in these volumes requires some understanding of FORTRAN. This volume also contains a number of converting subroutines that are useful primarily to the serious programmer. These have proved especially useful as parts of programs presented in previous volumes.

Computer Applications in Drug Discovery and Development

Computer Applications in Drug Discovery and Development
Author: Puratchikody, A.
Publisher: IGI Global
Total Pages: 348
Release: 2018-11-23
Genre: Medical
ISBN: 1522573275
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With more restrictions upon animal experimentations, pharmaceutical industries are currently focusing on a new generation of experiments and technologies that are considerably more efficient and less controversial. The integration of computational and experimental strategies has led to the identification and development of promising compounds. Computer Applications in Drug Discovery and Development is a pivotal reference source that provides innovative research on the application of computers for discovering and designing new drugs in modern molecular biology and medicinal chemistry. While highlighting topics such as chemical structure databases and dataset utilization, this publication delves into the current panorama of drug discovery, where high drug failure rates are a major concern and properly designed virtual screening strategies can be a time-saving, cost-effective, and productive alternative. This book is ideally designed for chemical engineers, pharmacists, molecular biologists, students, researchers, and academicians seeking current research on the unexplored avenues and future perspectives of drug design.

Computer Applications In Chemistry

Computer Applications In Chemistry
Author: Kishor Arora
Publisher:
Total Pages: 320
Release: 2004-01-01
Genre:
ISBN: 9788126119165
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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.

Introduction to Software for Chemical Engineers, Second Edition

Introduction to Software for Chemical Engineers, Second Edition
Author: Mariano Martín Martín
Publisher: CRC Press
Total Pages: 725
Release: 2019-06-06
Genre: Computers
ISBN: 0429835426
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The field of Chemical Engineering and its link to computer science is in constant evolution and new engineers have a variety of tools at their disposal to tackle their everyday problems. Introduction to Software for Chemical Engineers, Second Edition provides a quick guide to the use of various computer packages for chemical engineering applications. It covers a range of software applications from Excel and general mathematical packages such as MATLAB and MathCAD to process simulators, CHEMCAD and ASPEN, equation-based modeling languages, gProms, optimization software such as GAMS and AIMS, and specialized software like CFD or DEM codes. The different packages are introduced and applied to solve typical problems in fluid mechanics, heat and mass transfer, mass and energy balances, unit operations, reactor engineering, process and equipment design and control. This new edition offers a wider view of packages including open source software such as R, Python and Julia. It also includes complete examples in ASPEN Plus, adds ANSYS Fluent to CFD codes, Lingo to the optimization packages, and discusses Engineering Equation Solver. It offers a global idea of the capabilities of the software used in the chemical engineering field and provides examples for solving real-world problems. Written by leading experts, this book is a must-have reference for chemical engineers looking to grow in their careers through the use of new and improving computer software. Its user-friendly approach to simulation and optimization as well as its example-based presentation of the software, makes it a perfect teaching tool for both undergraduate and master levels.