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Project

Reparameterization of ReaxFF force fields using sensitivity analysis and a novel global optimization approach (AutoCheMo)

Information

Project Team

Organisations

Outputs and Outcomes

Publications

Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion

Michael Freitas GustavoMatti HellströmToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2023

A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes

Lukas KrepFelix SchmalzFlorian SolbachLeonid Maximowitsch KomissarovThomas NevolianisWassja A. KoppToon VerstraelenKai Leonhard

A1 Journal Article in CHEMPHYSCHEM

2023

GloMPO (Globally Managed Parallel Optimization) : a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Michael Freitas GustavoToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMINFORMATICS

2022