Computers and Their Applications to Chemistry

Published:
May 22, 2002 by Narosa - 265 Pages
Author(s):
Ramesh Kumari, Maitreyi College, New Delhi, India

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Hardback
$49.95
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ISBN 9780849324208
Cat# NA2420
 

Features

  • Starts with the very basic concepts of operating systems, DOS commands, bugs, and viruses
  • Presents elementary programming concepts and statements using the BASIC programming languages
  • Explores more advanced topics such as matrices, graphics, and numerical methods
  • Includes many solved examples from physical, organic, and inorganic chemistry
  • Assumes no prior knowledge of computers or programming

    • Summary

    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.

    Table of Contents

    FUNDAMENTALS OF COMPUTERS
    What is a Computer?
    Computer Versus Calculator
    Advantages and Disadvantages of Computers
    Computer System Organization
    History of Computers
    Computer Generation
    Classification of Computers
    WINDOWS
    Computer Viruses
    Program Debugging or Error Finding
    PROBLEM SOLVING ON COMPUTERS
    Algorithm
    Flow Charts
    Program Execution
    ELEMENTS OF BASIC LANGUAGE
    BASIC Language
    Constants and Variables
    Single and Double Precision Form of Real Constants
    INPUT/OUTPUT AND ASSIGNMENT STATEMENTS
    REM Statement
    LET Statement
    INPUT Statement
    READ……DATA Statement
    RESTORE Statement
    PRINT Statement
    Print Control
    The Semicolon control
    The TAB Function
    The STOP and END Statements
    TRANSFER AND CONTROL STATEMENTS
    JUMPING Statement
    IF……THEN Statement
    IF…..THEN……ELSE Statements
    Finding HCF and LCM of Two Given Numbers
    Finding the Roots of a Quadratic Equation of the Type ax2 + bx + c = 0
    Calculation for he pH of a Solution of 10-7 mol dm-3 HCl
    Multiple Branching-The ON…..GO TO Statement
    LOOPING Statements
    FOR…..NEXT Statement
    ARRAYS AND SUBSCRIPTED VARIABLES
    One Dimensional Array
    Two Dimensional Array
    DIM Statement
    Matrix Algebra
    FUNCTIONS AND SUBROUTINES
    DEF FN Statement
    Subroutines
    STRING DATA MANIPULATION
    String Functions
    Searching and Sorting
    COMPUTER GRAPHICS
    Ghraphic Types
    SCREEN
    Displaying a Point
    Drawing of Line
    Drawing Box
    Drawing of Circle
    Drawing of Ellipse
    Drawing Non-Geometric Shapes with DRAW Statement
    WINDOW Statement
    VIEW Statement
    PAINT Statement
    NUMERICAL METHODS
    Bisection Method
    Numerical Integration
    Trapezoidal Rule
    Simpson's 1/3rd Rule
    Curve Fitting
    Straight Line Fitting
    Matrix Inversion
    The Gauss Elimination Method
    COMPUTER SOFTWARE IN CHEMISTRY
    Chemical Inventory System
    Material Safety Data sheets on CD ROM Fast Search
    Electronic Handbooks
    Periodic Table Database
    Nutrichem Lab Database
    Tapp-Thermochemical and Physical Properties
    Chemical Structure and Information Database
    Database of Physical Properties
    Environmental Chemistry
    Fast Searchä
    Physical Properties! Proä
    Molecular Modeling Proä
    Chem Office
    Chemdraw
    Chemistry 4-D Draw Standard
    Scientist for Windows
    FIT-Regression Analysis
    Information Storage and Retrieval
    Modeling, Simulation, and Optimization
    COMPUTER SOFTWARE IN CHEMISTRY: INSTRUMENT CONTROL
    Instrument Maintenance and Calibration system
    GC-SOS
    HPLC Optimization
    HPLC Calculations Assistant and Reference Tools
    CESAR Capillary Electrophoresis Simulation for Applications in Research Notes in Mathematics series Spectroscopic Library Searching and Structure Elucidation
    Mass Spectrometry
    Infrared Spectra
    NMR
    Graphical Display of Data and Molecular Structures
    Mass Spec Calculator
    Elemental Formula Calculator
    Isotopic Profiler
    Expert Laboratory Solutionsä
    Haackercalc Elemental Composition Calculator
    Molecular Weight Calculator by Chemsoft, Inc.
    Radioactive Decay Calculator
    Standard Operating Procedures Generator
    HSC Chemistry
    Internet
    APPENDICES
    GWBASIC/BASICA
    Q BASIC Editor and Menus
    RANGE of Characters Used in QBASIC
    BASIC Error Messages
    ASCI Character Codes
    GLOSSARY
    BIBLIOGRAPHY
    INDEX

    Each chapter also includes an Introduction and Review Questions

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