LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

• Supporting AI Readiness Through Digital Workflows in Materials Science

  2026 Advanced Engineering Materials article Decision Sciences Scientific Computing and Data Management Open access

  1

  citations
• Magnetic Water Cleaning of Estrogens via Tight yet Dynamic Binding to Nanoparticles

  2026 Advanced Science article Engineering Environmental remediation with nanomaterials Open access

  1

  citations
• Diffusion Kinetics of Ba Cations in Perovskite BaTiO3: A Combined Tracer Diffusion and Metadynamics Study

  2026 Chemistry of Materials article Materials Science Ferroelectric and Piezoelectric Materials Open access

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  citations
• Cell-body curvature reduces stall frequency to enhance Vibrio cholerae swimming and chemotaxis through hydrogels

  2026 Communications Biology article Physics and Astronomy Micro and Nano Robotics Open access

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  citations
• Molecular mechanisms of PEEK/PTFE solid lubricants and application to rolling point contacts with PTFE-like friction and reduced lubricant consumption

  2026 Tribology International article Engineering Tribology and Wear Analysis Open access

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  citations
• Nonmonotonic Screening and Solvation Dynamics of the Electrical Double Layer in Concentrated Lithium Salt Electrolytes

  2026 Nature Communications article Engineering Advancements in Battery Materials Open access

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  citations
• Compression and Interpenetration of Ionic Microgels in Electrostatically Self-Assembled Clusters

  2026 ACS Nano article Chemistry Electrostatics and Colloid Interactions Open access

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  citations
• Topology-Controlled Solvent Eviction and Co-Occupation in Liquid-Filled Zeolite Micropores

  2026 Research Square preprint Chemistry Zeolite Catalysis and Synthesis Open access

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  citations
• Delineating the interplay effects of microstructure topology and residual stresses in ultrafast laser irradiated thin films

  2026 Journal of Materials Research and Technology article Engineering Laser Material Processing Techniques Open access

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  citations
• Impact of Surface Modes on D 2 Scattering from Cu(111): A Time-Dependent Effective Hartree Potential Approach

  2026 The Journal of Physical Chemistry C article Physics and Astronomy Surface and Thin Film Phenomena

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  citations
• Improved ab initio molecular dynamics–based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnostics

  2026 The Journal of Chemical Physics article Physics and Astronomy Spectroscopy and Quantum Chemical Studies

  1

  citations
• Elementary mechanisms governing basal twist grain boundary shearing at room temperature in titanium

  2026 Scripta Materialia article Materials Science Microstructure and mechanical properties Open access

  1

  citations
• Molecular kinetic modelling of vapour–liquid–solid interactions in confined evaporative flows

  2026 Journal of Fluid Mechanics article Mathematics Gas Dynamics and Kinetic Theory

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  citations
• Atomic-scale insights into interfacial thermal transport in AlN/Al₂O₃ Heterostructures via deep potential molecular dynamics

  2026 Surfaces and Interfaces article Materials Science Thermal properties of materials

  1

  citations
• Compositional softening and non-basal slip in off-stoichiometric Ca–Mg–Al C14 Laves phases

  2026 Acta Materialia article Engineering Intermetallics and Advanced Alloy Properties Open access

  0

  citations
• Interfacial Atomic and Electronic Structures of LSM/YSZ Thin Films as Models for SOC Air Electrodes

  2026 ChemElectroChem article Materials Science Advancements in Solid Oxide Fuel Cells Open access

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  citations
• Oxide-ion transport at low and high electric fields in brownmillerite Sr 2 Fe 2 O 5 and perovskite SrFeO 2.5 : A molecular dynamics study

  2026 Physical Review Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access

  0

  citations
• Simulating quadrupolar NMR dynamics in solid electrolyte Li 10 GeP 2 S 12

  2026 The Journal of Chemical Physics article Engineering Advanced Battery Materials and Technologies Open access

  1

  citations
• Consistent modeling of coupled adsorption and transport in high-pressure nanoconfined gases

  2026 International Journal of Heat and Mass Transfer article Engineering Hydrocarbon exploration and reservoir analysis Open access

  0

  citations
• Aging of amorphous materials under cyclic strain

  2026 Proceedings of the National Academy of Sciences article Materials Science Material Dynamics and Properties Open access

  3

  citations

• Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics

  2021 Journal of Molecular Biology article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  543

  citations

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