Computer Programs For Chemistry
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| Author | : DeLos DeTar |
| Publisher | : Elsevier |
| Total Pages | : 309 |
| Release | : 2012-12-02 |
| Genre | : Science |
| ISBN | : 0323156614 |
Computer Programs for Chemistry, Volume 4, aims to make available a useful collection of tested programs, which may be expected to have a long useful life. Since the programs in each volume are represented by considerably over 10,000 source cards, arrangements have been made to provide a master tape for each volume. The programs in the series fall into two broad classes: complete packages and subroutines. ANSI FORTRAN has been chosen as the language since it provides adequate flexibility and excellent compatibility. But where departures are needed for efficiency, the editors have not hesitated to allow use of small subroutines in nonstandard FORTRAN or in assembly language, with careful documentation. The programs discussed in this volume include LSKIN2, FRS3, GENLSS, CDORD, EQCENT, EDITQ and EDITID, LORAK, and INDEX. Anyone who intends to use computer techniques will have to learn about computer hardware and computer software. To use effectively even the stand-alone programs in these volumes requires some understanding of FORTRAN. This volume also contains a number of converting subroutines that are useful primarily to the serious programmer. These have proved especially useful as parts of programs presented in previous volumes.
| Author | : Ashley Ringer McDonald |
| Publisher | : ACS Symposium |
| Total Pages | : 0 |
| Release | : 2022 |
| Genre | : Computers |
| ISBN | : 9780841298194 |
"Sponsored by the ACS Division of Chemical Education."
| Author | : Peter C. Jurs |
| Publisher | : John Wiley & Sons |
| Total Pages | : 306 |
| Release | : 1996-02-02 |
| Genre | : Science |
| ISBN | : 9780471105879 |
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.
| Author | : Donald W. Rogers |
| Publisher | : John Wiley & Sons |
| Total Pages | : 371 |
| Release | : 2003-10-21 |
| Genre | : Science |
| ISBN | : 0471474916 |
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
| Author | : Ramesh Kumari |
| Publisher | : Alpha Science Int'l Ltd. |
| Total Pages | : 360 |
| Release | : 2005 |
| Genre | : Computers |
| ISBN | : 9781842652589 |
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.
| Author | : DeLos F. DeTar |
| Publisher | : |
| Total Pages | : 296 |
| Release | : 1968 |
| Genre | : Cheminformatics |
| ISBN | : |
| Author | : Thomas J. Manning |
| Publisher | : Bentham Science Publishers |
| Total Pages | : 243 |
| Release | : 2013-04-04 |
| Genre | : Science |
| ISBN | : 1608051935 |
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.
| Author | : Klaus Ebert |
| Publisher | : John Wiley & Sons |
| Total Pages | : 736 |
| Release | : 1989 |
| Genre | : Science |
| ISBN | : |
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.
| Author | : William H. Cropper |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 246 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 1461222044 |
Bringing the computational power and elegance of Mathematica to physical chemistry courses, this book is organized along the lines of most modern textbooks. It discusses the kinds of problems encountered in each area of physical chemistry, together with worked examples. An appendix outlines the important calculations in physical chemistry and demonstrates how to handle them in Mathematica code.
| Author | : L.M.C. Buydens |
| Publisher | : Elsevier |
| Total Pages | : 367 |
| Release | : 1993-09-03 |
| Genre | : Science |
| ISBN | : 0080868401 |
Various emerging techniques for automating intelligent functions in the laboratory are described in this book. Explanations on how systems work are given and possible application areas are suggested. The main part of the book is devoted to providing data which will enable the reader to develop and test his own systems. The emphasis is on expert systems; however, promising developments such as self-adaptive systems, neural networks and genetic algorithms are also described. The book has been written by chemists with a great deal of practical experience in developing and testing intelligent software, and therefore offers first-hand knowledge. Laboratory staff and managers confronted with commercial intelligent software will find information on the functioning, possibilities and limitations thereof, enabling them to select and use modern software in an optimum fashion. Finally, computer scientists and information scientists will find a wealth of data on the application of contemporary artificial intelligence techniques.
