1st Edition

Computers and Their Applications to Chemistry



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ISBN 9780849324208
Published May 22, 2002 by Narosa
265 Pages

USD $56.95

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Book Description

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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