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  • Alex Borgoo, David J. Tozer, Paul Geerlings, Frank De Proft
  • Materials Science, Medicine, Chemistry
  • Physical chemistry chemical physics : PCCP
  • 2009 (First Published: 18 March 2009)
  • When a molecule is placed as a guest inside a zeolite pore, its electronic structure will be altered, among others by the effect of the so-called "confinement". It has been established that theContinue Reading
  • Patrick Merlot, Róbert Izsák, Alex Borgoo, Thomas Kjærgaard, Trygve Helgaker, Simen Reine
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 2014 (First Published: 7 September 2014)
  • Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature that they have aContinue Reading