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Ab initio calculations on the basis of quantum molecular dynamics CPMD (Car-Parrinello Molecular Dynamics) code are used to simulate the resistance-change in amorphous carbon. These simulations show that the resistance change is related to changes in the atomic structures of conducting dots due to thermal effects. Different scenarios of the temperature growth and possible annealing procedures are...
Ab initio simulations aimed at modelling and interpreting STM induced molecular isomerization of naphthalocyanine molecule are presented. Free energy profile, reaction path and activation energies were obtained using the metadynamics method in the frame of Car-Parrinello Molecular Dynamics (CPMD). We propose a multiscale model of the molecular switch process, based on the Ehrenfest Molecular Dynamics...
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