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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.

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
Publisher: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv.6606668.v1

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