Computational Chemistry: Reviews Of Current Trends, Vol. 2

Released on by Misako Aida
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  • Computational Chemistry: Reviews Of Current Trends, Vol. 2 Book Detail

  • Author : Misako Aida
  • Release Date : 1997-05-01
  • Publisher : World Scientific
  • Genre : Science
  • Pages : 304
  • ISBN 13 : 9814498297
  • File Size : 25,25 MB
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Computational Chemistry: Reviews Of Current Trends, Vol. 2 by Misako Aida PDF Summary

Book Description: The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations.Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies.

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Computational Chemistry

Computational Chemistry

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There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger mol