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Tags: Computers in Chemistry, Engineering/Computer Science, Computer Science and Information Technology, P Riyazuddin
Computers in Chemistry
- Author : P Riyazuddin
The book describes the fundamentals of computers to enable students to develop and write simple programs related to chemistry. The attempt here has been to trigger the interest of the students in the direct application potential of computers in the field of chemistry. The languages discussed are BASIC, FORTRAN and C. Beginning first of a language, the book describes control statements and gives a brief introduction to arrays, functions, sub-routines and sequence common examples and calculations in physical, organic and inorganic chemistry have been presented. More than 150 program ranging from simple to complex, interesting exercises, hints and problems are some special features of the book.
1.Computer Education in Chemistry
2.Personal Computers in Chemical Education
3.A Brief History of Computers
4. Understanding Computers
6.Computer Software
7. In Favour of BASIC
8.Getting Started
9.BASIC Commands
10. BASIC Functions
11.Algorithms, Flowcharts and Pseudocodes
12. Operators
14.Decisions and Branches
15. Subroutines
16. Repetitions/Loops
17.READ and DATA Statements
18.Arrays
19.BASIC Graphics Statements
20. Computer Errors and Accuracy
21. Programming Methods
22. Solubility and Solubility Product
23. Acid Base Equilibria
24.The Solutions of Quadratic Equation
25.Total Entropy Change
26. Gas Laws
27.Kinetic Theory of Gases
28.Madelung Constant
29.Radioactive Decay
30. Calculation of pH a from pH-metric Titration Data
31.Location of End Points in Potentiotirimetry
32.Simulated Titration Curves of Diprotic Acids
33. Further Iterative Methods
34.Numerical Integration
35.Spectrophotometry and System Of Linear Equations
36.Statistical Evaluation of Experimental Data
37. Monte Carlo Methods I
38.Monte Carlo Methods II
Appendices
Appendices I: ASCII Codes Table-Format of Standard Characters
Appendices II: Students t Values (one-tailed)
Appendices III: Values of Fat 95% Confidence Level
Appendices IV: Rejection Quotients, Q, at Different Confidence Limits
Bibliography
- Provides an introduction to computer programming, with all important applications of programming in chemistry.
- Programming concepts have been given a detailed treatment before getting on with their applications.
- More than 150 programs with simple to complex treatment, exercises, and problems are provided.
- Appendices provide further elaboration on ASCII codes, students values, values of F at 95% confidence level, and rejection quotients, Q, at different confidence limits.
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