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Computer Applications In Chemistry
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Book Synopsis Computer Software Applications in Chemistry by : Peter C. Jurs
Download or read book Computer Software Applications in Chemistry written by Peter C. Jurs and published by John Wiley & Sons. This book was released on 1996-02-02 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computers and Their Applications to Chemistry by : Ramesh Kumari
Download or read book Computers and Their Applications to Chemistry written by Ramesh Kumari and published by Alpha Science Int'l Ltd.. This book was released on 2005 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Applications In Chemistry by : Kishor Arora
Download or read book Computer Applications In Chemistry written by Kishor Arora and published by . This book was released on 2004-01-01 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Applications in Chemistry by : Klaus Ebert
Download or read book Computer Applications in Chemistry written by Klaus Ebert and published by John Wiley & Sons. This book was released on 1989 with total page 736 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Chemical Engineering Primer with Computer Applications by : Hussein K. Abdel-Aal
Download or read book Chemical Engineering Primer with Computer Applications written by Hussein K. Abdel-Aal and published by CRC Press. This book was released on 2016-10-14 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Chemistry by Computer by : Stephen Wilson
Download or read book Chemistry by Computer written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Applications in Pharmaceutical Research and Development by : Sean Ekins
Download or read book Computer Applications in Pharmaceutical Research and Development written by Sean Ekins and published by John Wiley & Sons. This book was released on 2006-07-11 with total page 840 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Based Projects for a Chemistry Curriculum by : Thomas J. Manning
Download or read book Computer Based Projects for a Chemistry Curriculum written by Thomas J. Manning and published by Bentham Science Publishers. This book was released on 2013-04-04 with total page 243 pages. Available in PDF, EPUB and Kindle. Book excerpt: This e-book is a collection of exercises designed for students studying chemistry courses at a high school or undergraduate level. The e-book contains 24 chapters each containing various activities employing applications such as MS excel (spreadsheets) and Spartan (computational modeling). Each project is explained in a simple, easy-to-understand manner. The content within this book is suitable as a guide for both teachers and students and each chapter is supplemented with practice guidelines and exercises. Computer Based Projects for a Chemistry Curriculum therefore serves to bring computer based learning – a much needed addition in line with modern educational trends – to the chemistry classroom.
Book Synopsis Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology by : P Valko
Download or read book Advanced Scientific Computing in BASIC with Applications in Chemistry, Biology and Pharmacology written by P Valko and published by Elsevier. This book was released on 1989-01-01 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Applications in Drug Discovery and Development by : Puratchikody, A.
Download or read book Computer Applications in Drug Discovery and Development written by Puratchikody, A. and published by IGI Global. This book was released on 2018-11-23 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: With more restrictions upon animal experimentations, pharmaceutical industries are currently focusing on a new generation of experiments and technologies that are considerably more efficient and less controversial. The integration of computational and experimental strategies has led to the identification and development of promising compounds. Computer Applications in Drug Discovery and Development is a pivotal reference source that provides innovative research on the application of computers for discovering and designing new drugs in modern molecular biology and medicinal chemistry. While highlighting topics such as chemical structure databases and dataset utilization, this publication delves into the current panorama of drug discovery, where high drug failure rates are a major concern and properly designed virtual screening strategies can be a time-saving, cost-effective, and productive alternative. This book is ideally designed for chemical engineers, pharmacists, molecular biologists, students, researchers, and academicians seeking current research on the unexplored avenues and future perspectives of drug design.
Book Synopsis Knowledge-based Expert Systems in Chemistry by : Philip Judson
Download or read book Knowledge-based Expert Systems in Chemistry written by Philip Judson and published by Royal Society of Chemistry. This book was released on 2009 with total page 223 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra
Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Chemometrics written by Matthias Otto and published by John Wiley & Sons. This book was released on 2016-09-30 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: The third edition of this long-selling introductory textbook and ready reference covers all pertinent topics, from basic statistics via modeling and databases right up to the latest regulatory issues. The experienced and internationally recognized author, Matthias Otto, introduces the statistical-mathematical evaluation of chemical measurements, especially analytical ones, going on to provide a modern approach to signal processing, designing and optimizing experiments, pattern recognition and classification, as well as modeling simple and nonlinear relationships. Analytical databases are equally covered as are applications of multiway analysis, artificial intelligence, fuzzy theory, neural networks, and genetic algorithms. The new edition has 10% new content to cover such recent developments as orthogonal signal correction and new data exchange formats, tree based classification and regression, independent component analysis, ensemble methods and neuro-fuzzy systems. It still retains, however, the proven features from previous editions: worked examples, questions and problems, additional information and brief explanations in the margin.
Book Synopsis Computer Applications in Food Technology by : R. Paul Singh
Download or read book Computer Applications in Food Technology written by R. Paul Singh and published by Elsevier. This book was released on 1996-08-12 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Institute of Food Technologists (IFT) recently endorsed the use of computers in food science education. The minimum standards for degrees in food science, as suggested by IFT,"require the students to use computers in the solution of problems, the collection and analysis of data, the control processes, in addition to word processing."Because they are widely used in business, allow statistical and graphical of experimental data, and can mimic laboratory experimentation, spreadsheets provide an ideal tool for learning the important features of computers and programming. In addition, they are ideally suited for food science students, who usually do not have an extensive mathematical background.Drawing from the many courses he has taught at UC Davis, Dr. Singh covers the general basics of spreadsheets using examples specific to food science. He includes more than 50 solved problems drawn from key areas of food science, namely food microbiology, food chemistry, sensory evaluation, statistical quality control, and food engineering. Each problem is presented with the required equations and detailed steps necessary for programming the spreadsheet. Helpful hints in using the spreadsheets are also provided throughout the text.Key Features* The first book to integrate speadsheets in teaching food science and technology* Includes more than 50 solved examples of spreadsheet use in food science and engineering* Presents a step-by-step introduction to spreadsheet use* Provides a food composition database on a computer disk
Book Synopsis Foundations of Crystallography with Computer Applications by : Maureen M. Julian
Download or read book Foundations of Crystallography with Computer Applications written by Maureen M. Julian and published by CRC Press. This book was released on 2011-03-05 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: X-ray crystallography provides a unique opportunity to study the arrangement of atoms in a molecule. This book's modern computer-graphics centered approach facilitates the extrapolation of these valuable observations. A unified treatment of crystal systems, the book explains how atoms are arranged in crystals using the metric matrix. Featuring t
Book Synopsis Computer Simulation in Chemical Physics by : M.P. Allen
Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
