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4 edition of Computational solution of chemistry problems found in the catalog.

Computational solution of chemistry problems

Computational solution of chemistry problems

final report for the period ended June 30, 1988

  • 71 Want to read
  • 39 Currently reading

Published by Dept. of Chemical Sciences, College of Sciences, Old Dominion University, National Aeronautics and Space Administration in Norfolk, Va, [Washington, D.C .
Written in English


Edition Notes

Statementby Robert L. Ake ; submitted by the Old Dominion University Research Foundation.
Series[NASA contractor report] -- NASA/CR-186000., NASA contractor report -- NASA/CR-186000.
ContributionsUnited States. National Aeronautics and Space Administration.
The Physical Object
FormatMicroform
Pagination1 v.
ID Numbers
Open LibraryOL17632584M
OCLC/WorldCa64709493

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Computational solution of chemistry problems Download PDF EPUB FB2

A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry.

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An Introductory Guide to Computational Methods for the Solution of Physics Problems It emphasizes concepts as errors, convergence, stability, order and efficiency applied to the solution of physical problems.

The spectral methods consist in expanding the function to be calculated into a set of appropriate basis functions (generally. Advanced Computational Chemistry Lecture notes. This note describes the following topics: Many-electron wave functions, Exact and approximate wave functions, Molecular integral evaluation, Second quantization, Hartree–Fock theory, Configuration interaction, Description of dynamical correlation, Performance of the electronic-structure models.

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Readers do not have to be experts in quantum mechanics.5/5(3). Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.

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Leaders in applied computational organic chemistry review the state-of-the-art in the field and offer practical advice for computing structures and reactivity of organic molecules of relevance to. 10/05/ COMPUTATIONAL CHEMISTRY Computational chemistry uses result of theoretical chemistry incorporated into efficient computer programmed to calculate structure and properties of molecule.

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Get this from a library. Computational solution of chemistry problems: final report for the period ended J [Robert L Ake; United States. National Aeronautics and Space Administration.]. Definition of Computational Chemistry • Computational Chemistry: Use mathematical approximations and computer programs to obtain results relative to chemical problems.

• Computational. Quantum. Chemistry: Focuses specifically on equations and approximations derived from the postulates of quantum mechanics. Solve the SchrödingerFile Size: KB. Types of computational problems. A decision problem is a computational problem where the answer for every instance is either yes or no.

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