Chapter 13. Computational Methods for Host–Guest Interactions

  1. Dr. Franco Laeri2,
  2. Prof. Dr. Ferdi Schüth3,
  3. Prof. Dr. Ulrich Simon4 and
  4. Dr. Michael Wark5
  1. Joachim Sauer

Published Online: 28 JAN 2005

DOI: 10.1002/3527602674.ch13

Host-Guest-Systems Based on Nanoporous Crystals

Host-Guest-Systems Based on Nanoporous Crystals

How to Cite

Sauer, J. (2003) Computational Methods for Host–Guest Interactions, in Host-Guest-Systems Based on Nanoporous Crystals (eds F. Laeri, F. Schüth, U. Simon and M. Wark), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527602674.ch13

Editor Information

  1. 2

    Institute of Applied Physics, Technical University Darmstadt, Schloßgartenstr. 7, 64289 Darmstadt, Germany

  2. 3

    Max-Planck-Institute of Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 4

    Institute of Inorganic Chemistry, RWTH Aachen, Professor-Pirlet-Str. 1, 52074 Aachen, Germany

  4. 5

    Institute of Physical Chemistry and Electrochemistry, Hannover University, Callinstr. 3-3a, 30167 Hannover, Germany

Author Information

  1. Institute of Chemistry, Humboldt University Berlin, Unter den Linden 6, 10099 Berlin, Germany

Publication History

  1. Published Online: 28 JAN 2005
  2. Published Print: 8 AUG 2003

ISBN Information

Print ISBN: 9783527305018

Online ISBN: 9783527602674



  • computational methods;
  • host–guest interactions;
  • structure predictions;
  • periodic boundary conditions;
  • cluster model studies;
  • electronic properties;
  • magnetic properties


  • Introduction

  • Computational Problems in Host–Guest Chemistry and Physics

  • Structure Predictions for Host–Guest Systems using Periodic Boundary Conditions

  • Structure Predictions for Host–guest Systems Using Periodic Boundary Conditions

  • Cluster Model Studies for Host–Guest Systems

  • Electronic and Magnetic Properties of Host–Guest Systems

  • References