Computer Applications in Chemistry

ISBN Number : 81-8318-062-0

Student Price : Rs.290

Student Dollar Price : 12$

Library Price : Rs.950

Library Dollar Price : 38$

Book Edition : First

Year of Publication : 2005

No. Of Pages : 392

About The Book

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 termination statements. Chapter 3 is devoted for FORTRAN programs for matrix operations, sorting vectors, permutations and combinations etc.

In Chapter 4, algorithms and programs for the hydrogen ion concentration of a strong acid, titration of strong acid with alkali and calculation of volume of a van der Waal gas are developed based on roots of quadratic/cubic equation in one variable. This chapter aims at training the student to implement even object-oriented approach for any other complex task.

Gradient based optimization techniques are introduced in Chapter 5. Gauss-Newton and Newton-Raphson techniques are described in algebraic and matrix notation.

Linear, quadratic and Lagrange interpolation methods are described in Chapter 6. Predicting physico-chemical properties of aquo-organic mixtures at desired composition and calculation of stability constants are highlighted. Chapter 7 is devoted to numerical integration and first order differential equations. Chapter 8 describes the significance of given in chemical tasks. The calculations in visible and NMR spectra and Huckel Molecular Orbitals are posed as eigen value problems.

The basic concepts of statistics for univeriate data are introduced in Chapter 9. The topics included are errors, their distributions, precision, accuracy, point statistics (mean, variance, skewness, kurtosis) and confidence interval. The concepts of outlier and break down point along with robust statistics like median, median absolute deviation and Box-Whisker plot are illustrated with chemical data from drug design. The application of t-, Z-, Dixon- and F- tests is described taking examples from interlaboratory comparison study.

In Chapter 10, the cause and effect chemical models of binary data are described. Linear least squares analysis in algebraic and matrix notation is followed by the statistic

Contents :

1. Hardware and Software
2. FORTRAN Statements
3. Software Methods Base
4. Roots of an Equation
5. Optimization
6. Numerical Interpolation
7. Numerical Integration
8. Eigen Analysis
9. Univariate Analysis
10. Bivariate Analysis
Experimental Design

About The Author

 G. Nageswara Rao is Associate professor of Chemistry and assistant principal, College of Science and Technology, Andhra University, Vishakhapatnam. He obtained postgraduate and doctoral degress in inorganic chemistry from Andhra University, Vishakhapatnam. He studied Bio-inorganic aspects of porphyrin derivatives at Indian Institute of Science, Bangalore during 1990-91 as Biotechnology national associate sponsored by DBT, Govt. of India. Dr. Rao was a post-doc at University of Durban-Westville, Durban, South Africa for a year. He completed a DST scheme for young scientists on "Intelligent database for characteristics of metal ions in biota." He is the recipient of merit certificate for paper presentation at Annual Convention of Chemists organized by one of the premier chemical societies in the country. He has 12 years of post-graduate teaching and 15 year of research experience. Dr. Rao is a co-investigator in the major projects sponsored by DOD for predictive modeling using Neural Networks and water quality parameters. Dr. Rao received best researcher award of Andhra University in 2001.

R. Sambasiva Rao is graduated from Andhra University, Visakhapatnam and obtained Ph.D., for studies in coordination chemistry. He is at present of Chemistry, School of Chemistry, Andhra University, Vishakhapatnam. He is a visiting professor to University of Parma and Riggio, Italy. He introduced computer programming in FORTRAN to M. Sc. Final Year Physical Chemistry students of Andhra University in 1977 and to M.Sc. previous in 1992. He is an expert member in syllabus committee for computer applications in chemistry for IGNOU and contributed reading material for IGNOU and University of Hyderabad. He served on computerization and user services committees of University library. He organized an international workshop on applications of numberical methods and expert systems for chemistry in 1989 with the financial aid from Internationl Center for Theoretical Physics (ICTP) at Trieste, Italy. Prof. Rao published reviews on Computer Augmented Instruction (CAI), Intelligent CAI, Hypermedia Augmented Instructions (HAI) and Internet Chemistry Education (ICE). He is a resource person to serveral lectures in national / international conferences.

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