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Scientific Data|February 23, 2022
Zeo-1, a computational data set of zeolite structuresLeonid Komissarov, Toon VerstraelenJournal of Chemical Information and Modeling|December 10, 2021
Improving the Silicon Interactions of GFN-xTBLeonid Komissarov, Toon VerstraelenJournal of Chemical Information and Modeling|May 13, 2021
ParAMS: Parameter Optimization for Atomistic and Molecular SimulationsLeonid Komissarov, Robert Rüger, Matti Hellström, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 30, 2022
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field DevelopmentLeonid Komissarov, Lukas Krep, Felix Schmalz, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 3, 2023
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition ProcessesLukas Krep, Felix Schmalz, Florian Solbach, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 13, 2022
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition ProcessesLukas Krep, Felix Schmalz, Florian Solbach, et al.The Journal of Chemical Physics|October 1, 2022
A new framework for frequency-dependent polarizable force fieldsYingXing Cheng, Toon VerstraelenThe Journal of Chemical Physics|September 6, 2023
The significance of fluctuating charges for molecular polarizability and dispersion coefficientsYingXing Cheng, Toon VerstraelenJournal of Cheminformatics|February 17, 2022
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizationsMichael Freitas Gustavo, Toon VerstraelenSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|November 9, 2007
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: a DFT molecular dynamics studyEwald Pauwels, Toon Verstraelen, Michel WaroquierPageof 7