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Nanoreactivity at drastically Extended Timescales

Deliverables

Software release, incorporating test users’ feedback

Software release, incorporating test users’ feedback, available to users of the ADF Modelling Suite.

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Publications

Systematic comparison of Monte Carlo Annealing and Covariance Matrix Adaptation for the optimization of ReaxFF parameters

Author(s): Ganna Shchygol, Alexei Yakovlev, Tomas Trnka, Adri C.T. van Duin, Toon Verstraelen
Published in: ChemRxiv (Chemistry Preprint Server), 2018
DOI: 10.26434/chemrxiv.6606668.v1