ReaxFF: A Reactive Force Field for Hydrocarbons

• 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
• Simulating H$$^+$$, O$$^{2-}$$ and Sr$$^{2+}$$ transport in SrTiO$$_3$$ with a machine-learning potential

  2025 Journal of Materials Science Materials in Energy article Materials Science Machine Learning in Materials Science Open access

  1

  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
• Atomic Insights into Oxygen Vacancy Generation of Titania Nanoparticles via High-Temperature Gas-Phase Synthesis Routes

  2025 Chemistry of Materials article Energy TiO2 Photocatalysis and Solar Cells

  2

  citations
• Organic H2 formation at atomic to basin scales: predictions and ground-truthing

  2025 International Journal of Hydrogen Energy article Engineering Hydrocarbon exploration and reservoir analysis

  3

  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
• Covalent Benzenesulfonic Functionalization of a Graphene Nanopore for Enhanced and Selective Proton Transport

  2024 The Journal of Physical Chemistry C article Engineering Nanopore and Nanochannel Transport Studies Open access

  5

  citations
• A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability

  2023 Materials Today article Materials Science Machine Learning in Materials Science Open access

  59

  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

  2

  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
• Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study

  2022 The Journal of Physical Chemistry C article Materials Science Catalytic Processes in Materials Science Open access

  8

  citations
• Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry

  2022 Materials & Design article Engineering Asphalt Pavement Performance Evaluation Open access

  75

  citations
• Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis

  2022 Carbon article Chemical Engineering Advanced Combustion Engine Technologies Open access

  11

  citations
• Atomic Insights into Mechanisms of Carbon Coating on Titania Nanoparticle During Flame Synthesis

  2022 SSRN Electronic Journal preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

  0

  citations
• Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration

  2021 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies

  2

  citations
• A moiré theory for probing grain boundary structure in graphene

  2021 Acta Materialia article Materials Science Graphene research and applications Open access

  6

  citations
• Expanding the boundaries of ligand–target modeling by exascale calculations

  2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access

  19

  citations
• The oxidation mechanism investigation of benzene catalyzed by palladium nanoparticle: A ReaxFF molecular dynamics

  2020 Fuel article Materials Science Catalytic Processes in Materials Science

  30

  citations
• Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects

  2020 ACS Omega article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

  18

  citations

19 results