Chemistry and Material Sciences

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  • Ab-initio Phase Behaviour Of Light Alkali Metals - Leader Name: Eduardo Robert Hernández, Leader Institution: ICMAB, Abstract: In this activity we have used ab initio molecular dynamics simulations of the melting of lithium at pressures ranging from ...
  • Computational Modelling Of Selective C-H Activation - Leader Name: Feliu Maseras, Leader Institution: Institute of Chemical Research of Catalonia (ICIQ), Abstract: Selective C-H activation under mild conditions is one of the holy grails of organic chemistry. Ideally, an ...
  • Phase Change Materials From First Principles - Leader Name: Marco Bernasconi, Leader Institution: Department of Material Science, University of Milano-Bicocca, Abstract: Phase change materials are the active part of new non-volatile memories, the Phase Change Memory (PCM) device ...
  • Study Of The Exohedral Reactivity Of X3N@Ih-C80 (X=Sc, Lu, Gd) - Leader Name: dr. M. Swart, Leader Institution: Institute de Quimica Computacional (IQC), Universitat de Girona (UdG), Abstract: The aim of this activity is to study the exohedral Diels-Alder reactivity of the TNT endohedral metallofullerenes ...
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