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.

Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.

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 versatile introduction to the application of (personal) computers in chemical research activities can be used as a textbook practical manual reference book study guide for independent learning Mathematical solutions and sample programs are presented for a large number of common chemical and physical problems. Computer graphics, the use of PCs in modelling and simulation studies, and data processing are also treated. Although its approach is initially elementary, the book covers most of the mathematical methods needed in research. Practical examples from chemistry, chemical engineering, biology, and pharmacy illustrate these methods. Chemists will find in this comprehensive introduction all the knowledge they need to modify existing programs or to develop new ones to meet their needs. Special feature: Enclosed are two diskettes (in ASCII code) which contain all the programs given in the book in both BASIC and PASCAL. The diskettes are suitable for all IBM-compatible PCs.

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.

Taking a highly pragmatic approach to presenting the principles and applications of chemical engineering, this companion text for students and working professionals offers an easily accessible guide to solving problems using computers. The primer covers the core concepts of chemical engineering, from conservation laws all the way up to chemical kinetics, without heavy stress on theory and is designed to accompany traditional larger core texts. The book presents the basic principles and techniques of chemical engineering processes and helps readers identify typical problems and how to solve them. Focus is on the use of systematic algorithms that employ numerical methods to solve different chemical engineering problems by describing and transforming the information. Problems are assigned for each chapter, ranging from simple to difficult, allowing readers to gradually build their skills and tackle a broad range of problems. MATLAB and Excel® are used to solve many examples and the more than 70 real examples throughout the book include computer or hand solutions, or in many cases both. The book also includes a variety of case studies to illustrate the concepts and a downloadable file containing fully worked solutions to the book’s problems on the publisher’s website. Introduces the reader to chemical engineering computation without the distractions caused by the contents found in many texts. Provides the principles underlying all of the major processes a chemical engineer may encounter as well as offers insight into their analysis, which is essential for design calculations. Shows how to solve chemical engineering problems using computers that require numerical methods using standard algorithms, such as MATLAB® and Excel®. Contains selective solved examples of many problems within the chemical process industry to demonstrate how to solve them using the techniques presented in the text. Includes a variety of case studies to illustrate the concepts and a downloadable file containing fully worked solutions to problems on the publisher’s website. Offers non-chemical engineers who are expected to work with chemical engineers on projects, scale-ups and process evaluations a solid understanding of basic concepts of chemical engineering analysis, design, and calculations.

A unique, holistic approach covering all functions and phases of pharmaceutical research and development While there are a number of texts dedicated to individual aspects of pharmaceutical research and development, this unique contributed work takes a holistic and integrative approach to the use of computers in all phases of drug discovery, development, and marketing. It explains how applications are used at various stages, including bioinformatics, data mining, predicting human response to drugs, and high-throughput screening. By providing a comprehensive view, the book offers readers a unique framework and systems perspective from which they can devise strategies to thoroughly exploit the use of computers in their organizations during all phases of the discovery and development process. Chapters are organized into the following sections: * Computers in pharmaceutical research and development: a general overview * Understanding diseases: mining complex systems for knowledge * Scientific information handling and enhancing productivity * Computers in drug discovery * Computers in preclinical development * Computers in development decision making, economics, and market analysis * Computers in clinical development * Future applications and future development Each chapter is written by one or more leading experts in the field and carefully edited to ensure a consistent structure and approach throughout the book. Figures are used extensively to illustrate complex concepts and multifaceted processes. References are provided in each chapter to enable readers to continue investigating a particular topic in depth. Finally, tables of software resources are provided in many of the chapters. This is essential reading for IT professionals and scientists in the pharmaceutical industry as well as researchers involved in informatics and ADMET, drug discovery, and technology development. The book's cross-functional, all-phases approach provides a unique opportunity for a holistic analysis and assessment of computer applications in pharmaceutics.