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Description
  • (1) Investigation of properties of artificial molecular machines and their characterization. (2) Help to design new synthetically convenient molecules. (en)
  • V rámci tohoto projektu chceme získat nové informace o struktuře a vlastnostech synteticky dostupných molekulárních rotorů a motorů a jejich uspořádaných polí (materiálů na bázi metalo-organických mříží) a s pomocí počítače navrhnout nové struktury.
Title
  • 2&3-D Arrays of Molecular Rotors: New Materials for Nanotechnology (en)
  • Dvou a trojrozměrná pole molekulárních rotorů: Nové materiály pro nanotechnologie
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  • ME09020
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  • metallo-organic frameworks; nanomaterials; molecular modeling; molecular simulations; ab initio calculations (en)
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  • V roce 2012 jsme studovali povrchy pokryté molekulárními rotory, které vznikly interakcí Sozzaniho krystalu a lineárních molekul, tzv. %22červů%22. Simulovali jsme interakce mezi krystalem a několika generacemi %22červů%22, z nichž nejvhodnejší byly připraveny experimentálně. Výsledky byly prezentovány na mezinárodní konferenci a publikovány v recenzovaných časopisech. (cs)
  • During the last year of support we mainly investigated molecular rotors mounted on longer linear molecules - so called %22worms%22. Some of these molecules are able to accommodate openings in crystals of TPP created by Sozzani. We performed molecular dynamics simulations of Sozzani crystals with several types of %22worms%22 and molecular rotors. Best performing structures were then selected for synthesis. (en)
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  • molecular modeling
  • molecular simulations
  • nanomaterials
  • metallo-organic frameworks
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