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  1. 1
    Hydride-Induced Reconstruction of Pd Electrode Surfaces A Combined Computational and Experimental Study
    Schlagworte: “...misc molecular dynamics simulations with machine learning potential...”

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  2. 2
    Nanopore-Functionalized Hybrid Lipid-Block Copolymer Membranes Allow Efficient Single-Molecule Sampling and Stable Sensing of Human Serum
    Schlagworte: “...misc MD simulations...”

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  3. 3
    Unveiling the bioprocess kinetics of leachate treatment at elevated temperatures plant-wide dynamic simulation and experimental validation
    von Güven, Didem
    Veröffentlicht in: Waste management (New York, N.Y.) (2025)
    Schlagworte: “...misc Plant-wide dynamic simulation...”

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  4. 4
    Atomic Simulations of Hetero Coalescence of Cu147 and Ag147 Clusters
    von Liu, Jinhan
    Veröffentlicht in: Journal of computational chemistry (2025)
    Schlagworte: “...misc atomic simulation...”

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  5. 5
    Biomolecular Condensates as Emerging Biomaterials Functional Mechanisms and Advances in Computational and Experimental Approaches
    Schlagworte: “...misc computer simulations...”

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  6. 6
    MolAR Memory-Safe Library for Analysis of MD Simulations Written in Rust
    Schlagworte: “...misc molecular dynamics simulations...”

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  7. 7
    Interface-Induced Stability of Nontrivial Topological Spin Textures Unveiling Room-Temperature Hopfions and Skyrmions
    Schlagworte: “...misc micromagnetic simulations...”

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  8. 8
    Field-Induced Polarization Rotation in Order-Disorder (K,Na)NbO3-Based Ferroelectrics
    Schlagworte: “...misc molecular dynamics simulation...”

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  9. 9
    Uniaxiality-Induced Reduced-Pressure Synthesis of Ultrahard Paracrystalline Diamond
    von Pan, Yue
    Veröffentlicht in: Advanced materials (Deerfield Beach, Fla.) (2025)
    Schlagworte: “...misc molecular dynamics simulation...”

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  10. 10
    Valorizing copper-contaminated manure into biochar for tetracycline adsorption Dynamics and interactions of tetracycline adsorption and copper leaching
    von Xiong, Haoxiang
    Veröffentlicht in: Waste management (New York, N.Y.) (2025)
    Schlagworte: “...misc Molecular dynamic simulation...”

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  11. 11
    The potential of long-term wastewater-based surveillance to predict COVID-19 waves peak in Mexico
    Schlagworte: “...misc Monte Carlo simulation...”

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  12. 12
    hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS
    von Mesecke, Karsten
    Veröffentlicht in: Journal of applied crystallography (2025)
    Schlagworte: “...misc simulations...”

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  13. 13
    Molecular Dynamics-Assisted Interaction Between HABT and PI3K Enzyme Exploring Metastable States for Promising Cancer Diagnosis Applications
    Schlagworte: “...misc biased MD simulations...”

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  14. 14
    Extended grain filling has potential to improve yield in grain sorghum
    von Otwani, Daniel
    Veröffentlicht in: Journal of experimental botany (2025)
    Schlagworte: “...misc crop simulation modelling...”

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  15. 15
    Probing the Effect of Electrode Thermodynamics on Reaction Heterogeneity in Thick Battery Electrodes
    Schlagworte: “...misc P2D simulation...”

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  16. 16
    Atomistic Insights Into Interaction of Doxorubicin With DNA From Duplex to Nucleosome
    Schlagworte: “...misc MD simulations...”

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  17. 17
    Lunar magnetism impairs wheat seedling photosynthesis A simulated environment study
    Schlagworte: “...misc Simulated lunar environment...”

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  18. 18
    Pre-training strategy for antiviral drug screening with low-data graph neural network A case study in HIV-1 K103N reverse transcriptase
    Schlagworte: “...misc molecular dynamics simulations...”

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  19. 19
    Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer
    von Wasif Baig, Mirza
    Veröffentlicht in: Journal of computational chemistry (2025)
    Schlagworte: “...misc excited‐state MD simulations...”

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  20. 20
    Operating parameters optimization and efficient NO reduction of SNCR process in a municipal solid waste incinerator
    von Liu, Jun
    Veröffentlicht in: Waste management (New York, N.Y.) (2025)
    Schlagworte: “...misc Numerical simulation...”

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