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Author: De Los Fletcher De Tar
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 238
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Book Description
Author: De Los Fletcher De Tar
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 238
Get Book Here
Book Description
Author: De Los Fletcher De Tar
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages :
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Book Description
Author: Ashley Ringer McDonald
Publisher: ACS Symposium
ISBN: 9780841298194
Category : Computers
Languages : en
Pages : 0
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Book Description
"Sponsored by the ACS Division of Chemical Education."
Author: DeLos DeTar
Publisher: Elsevier
ISBN: 0323156614
Category : Science
Languages : en
Pages : 309
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Book Description
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: Peter C. Jurs
Publisher: John Wiley & Sons
ISBN: 9780471105879
Category : Science
Languages : en
Pages : 306
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Book Description
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:
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages :
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Author: Michael Filatov
Publisher: Springer Nature
ISBN: 3031076583
Category : Science
Languages : en
Pages : 316
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Book Description
This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Author: Ethel C. Marden
Publisher:
ISBN:
Category : Information storage and retrieval systems
Languages : en
Pages : 92
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Book Description
Author: William H. Cropper
Publisher: Springer Science & Business Media
ISBN: 1461222044
Category : Science
Languages : en
Pages : 246
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Book Description
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: Delos F. DeTarr
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 270
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Book Description
