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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Doemer Manuel, Liberatore Elisa, Knaup Jan M., Tavernelli Ivano, Rothlisberger Ursula,
Project Multiscale Simulations for Biological Signaling and Biomimetic Design
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Original article (peer-reviewed)

Journal Molecular Physics
Volume (Issue) 111(22-23)
Page(s) 3595 - 3607
Title of proceedings Molecular Physics
DOI 10.1080/00268976.2013.842011

Open Access

Type of Open Access Repository (Green Open Access)