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    Computer modeling of chitosan adsorption on a carbon nanotube

    Molecular dynamics (MD) simulation results for the adsorption process of chitosan oligomer on a carbon nanotube (CNT) are presented. An ab initio DFT calculation is performed to obtain the optimal geometric param...

    J. Azimov, Sh. Mamatkulov, N. Turaeva, B. L. Oxengendler… in Journal of Structural Chemistry (2012)