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Herausgeber: 
  • Jerzy Leszczynski
  • Hans Peter Luthi
  • Hiroshi Nakatsuji
  • Misako Aida
  • Maciej J Nowak
  • J V Ortiz
  • Computational Chemistry: Reviews of Current Trends, Vol. 2 
     

    (Buch)
    Dieser Artikel gilt, aufgrund seiner Grösse, beim Versand als 3 Artikel!


    Übersicht

    Auf mobile öffnen
     
    Lieferstatus:   Auf Bestellung (Lieferzeit unbekannt)
    Veröffentlichung:  April 1997  
    Genre:  Naturwissensch., Medizin, Technik 
    ISBN:  9789810228439 
    EAN-Code: 
    9789810228439 
    Verlag:  World Scientific Publishing Company 
    Einband:  Gebunden  
    Sprache:  English  
    Serie:  Computational Chemistry: Reviews Of Current Trends  
    Dimensionen:  H / B / D  
    Gewicht:  544 gr 
    Seiten:  304 
    Bewertung: Titel bewerten / Meinung schreiben
    Inhalt:
    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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