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Papers matching “reactive molecular dynamics” in Advanced Chemical Physics Studies 4

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A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
2022 ChemPhysChem article Physics and Astronomy Advanced Chemical Physics Studies Open access

Lukas Krep, Felix Schmalz, Florian Solbach, Leonid Komissarov, Thomas Nevolianis, Wassja A. Kopp, +2 more

3

citations
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development
2022 ChemPhysChem article Physics and Astronomy Advanced Chemical Physics Studies Open access

Leonid Komissarov, Lukas Krep, Felix Schmalz, Wassja A. Kopp, Kai O. Leonhard, Toon Verstraelen

2

citations
Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics
2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

Indu Sekhar Roy, Krep Lukas, Enia Léon Mudimu, Markus Towara, Kai O. Leonhard

0

citations
Mechanism of Alkene Skeletal Isomerization in Zeolites Revealed by Coupled-Cluster Accurate Free-Energy Simulations
2026 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies

Chintu Das, Merlin Haaf, GiovanniMaria Piccini

0

citations

4 results