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Modelling polarization effects in molecular simulations with ab initio parametrized approaches

CECAM Workshop Ab Initio Meets Classical Simulations: The Development of Empirical Potentials for Atomistic Systems. Modelling polarization effects in molecular simulations with ab initio parametrized approaches. Gloria Tabacchi. First principles vs. Empirical Potentials. ?.

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R0a polarizable kim - PowerPoint PPT Presentation

Modelling polarization effects in molecular simulations with ab initio parametrized approaches