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.

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.

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.

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.

This book gives a practical introduction to numerical methods and presents BASIC subroutines for real-life computations in the areas of chemistry, biology, and pharmacology. The choice of BASIC as the programming language is motivated by its simplicity, its availability on all personal computers and by its power in data acquisition. While most of the scientific packages currently available in BASIC date back to the period of limited memory and speed, the subroutines presented here can handle a broad range of realistic problems with the power and sophistication needed by professionals and with simple, step-by-step instructions for students and beginners.Please note that a diskette containing the 37 program modules and 39 sample programs listed in the book is no longer available.The main task considered in the book is that of extracting useful information from measurements via modelling, simulation, and statistical data evaluations. Efficient and robust numerical methods have been chosen to solve related problems in numerical algebra, nonlinear equations and optimization, parameter estimation, signal processing, and differential equations. For each class of routines an introduction to the relevant theory and techniques is given, so that the reader will recognise and use the appropriate method for solving his or her particular problem. Simple examples illustrate the use and applicability of each method.

This book is about the development of knowledge-based, and related, expert systems in chemistry and toxicology. It shows how computers can work with qualitative information where precise numerical methods are not satisfactory.

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field