Lagrangian local parameter

In order to overcome the limitations of currently available empirical force field param-eterizations, we performed Car-Parrinello (CP) Molecular Dynamic simulations [36]. In the framework of DFT, the Car-Parrinello method is well recognized as a powerful tool to investigate the dynamical behaviour of chemical systems. This method is based on an extended Lagrangian MD scheme, where the potential energy surface is evaluated at the DFT level and both the electronic and nuclear degrees of freedom are propagated as dynamical variables. Moreover, the implementation of such MD scheme with localized basis sets for expanding the electronic wavefunctions has provided the chance to perform effective and reliable simulations of liquid systems with more accurate hybrid density functionals and nonperiodic boundary conditions [37]. Here we present the results of the CPMD/QM/PCM approach for the three nitroxide derivatives sketched above details on computational parameters can be found in specific papers [13]. 

The optimal pulse separation between two images is influenced by a number of parameters. Two main types of error affect the choice of pulse separation (At), that is, random error and acceleration error. Random error arises from noise during recording of images and subsequent interrogation of the particle images. Acceleration error arises from approximation of Lagrangian motion of tracer particle to local Eulerian velocity based on small particle displacement ... 

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