Methods for exploring reaction space in molecular systems

• 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

  0

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

  2025 Computational and Theoretical Chemistry article Chemical Engineering Advanced Combustion Engine Technologies Open access

  0

  citations
• An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features

  2025 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  4

  citations
• Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis

  2024 International Journal of Chemical Kinetics article Chemical Engineering Advanced Combustion Engine Technologies Open access

  16

  citations
• Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

  2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions

  11

  citations
• 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

  3

  citations
• Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods

  2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies

  22

  citations
• Efficient Reaction Space Exploration with ChemTraYzer-TAD

  2022 Journal of Chemical Information and Modeling article Chemistry Advanced Physical and Chemical Molecular Interactions

  40

  citations
• CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry

  2021 Computers & Chemical Engineering article Environmental Science Chemistry and Chemical Engineering Open access

  11

  citations
• Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry

  2020 Chemie Ingenieur Technik article Engineering Process Optimization and Integration Open access

  19

  citations
• Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects

  2020 Current Opinion in Chemical Engineering review Physics and Astronomy Advanced Chemical Physics Studies Open access

  76

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

  2020 ChemSystemsChem article Chemical Engineering Advanced Combustion Engine Technologies Open access

  15

  citations

12 results