Temperature-accelerated dynamics for simulation of infrequent events

• 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

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• Assessing accelerated reaction network exploration with ChemTraYzer-TAD and PESmapping

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• 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

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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

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• Efficient Reaction Space Exploration with ChemTraYzer-TAD

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• Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics

  2020 ChemSystemsChem article Chemical Engineering Advanced Combustion Engine Technologies Open access

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7 results