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  1. No Access

    Article

    Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)

    The influence of different sorption sites of isoreticular metal-organic frameworks (IRMOFs) on interactions with explosive molecules is investigated. Different connector effects are taken into account by choos...

    Andrea Michalkova Scott, Tetyana Petrova… in Journal of Molecular Modeling (2012)

  2. No Access

    Article

    Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors

    Fullerenes are sparingly soluble in many solvents. The dependence of fullerene’s solubility on molecular structure of the solvent must be understood in order to manage efficiently this class of compounds. To f...

    Tetyana Petrova, Bakhtiyor F. Rasulev… in Journal of Nanoparticle Research (2011)