In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Author： Doemer Manuel   Liberatore Elisa   Knaup Jan M.   Tavernelli Ivano   Rothlisberger Ursula  

Publisher： Taylor & Francis Ltd

ISSN： 1362-3028

Source： Molecular Physics, Vol.111, Iss.22-23, 2013-12, pp. : 3595-3607

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