Reactive Molecular Dynamics Simulation on the Disintegration of Kapton, POSS Polyimide, Amorphous Silica, and Teflon during Atomic Oxygen Impact Using the Reaxff Reactive Force-Fie... von Rahnamoun, A, van Duin, A. C. T

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Reactive Molecular Dynamics Study on the First Steps of DNA Damage by Free Hydroxyl Radicals von Abolfath, Ramin M, van Duin, A. C. T, Brabec, Thomas

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Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine von Yusupov, M, Neyts, E C, Simon, P, Berdiyorov, G, Snoeckx, R, van Duin, A C T, Bogaerts, A

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Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide von Krstic, P. S., Dwivedi, S., Ostrowski, E. T., Abe, S., Maan, A., van Duin, A. C. T., Koel, B. E.

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Mechanical properties and fracture dynamics of silicene membranes von Botari, T, Perim, E, Autreto, P. A. S, van Duin, A. C. T, Paupitz, R, Galvao, D. S

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Graphene to fluorographene and fluorographane: a theoretical study von Paupitz, R, Autreto, P A S, Legoas, S B, Srinivasan, S Goverapet, van Duin, A C T, Galvão, D S

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Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls von Yusupov, M, Neyts, E C, Khalilov, U, Snoeckx, R, van Duin, A C T, Bogaerts, A

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ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals von Huang, H. S., Ai, L. Q., van Duin, A. C. T., Chen, M., Lü, Y. J.

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Plasma Species Interacting with Nickel Surfaces: Toward an Atomic Scale Understanding of Plasma-Catalysis von Somers, W, Bogaerts, A, van Duin, A. C. T, Neyts, E. C

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Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field von Verlackt, C C W, Neyts, E C, Jacob, T, Fantauzzi, D, Golkaram, M, Shin, Y-K, van Duin, A C T, Bogaerts, A

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Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment von Neyts, E C, Ostrikov, K, Han, Z J, Kumar, S, van Duin, A C T, Bogaerts, A

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Self-Limiting Oxidation in Small-Diameter Si Nanowires von Khalilov, U, Pourtois, G, Duin, A. C. T. van, Neyts, E. C

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Structure and dynamics of shock-induced nanobubble collapse in water von Vedadi, M, Choubey, A, Nomura, K, Kalia, R K, Nakano, A, Vashishta, P, van Duin, A C T

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New Mechanism for Oxidation of Native Silicon Oxide von Khalilov, U, Pourtois, G, Huygh, S, van Duin, A. C. T, Neyts, E. C, Bogaerts, A

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Study of ice cluster impacts on amorphous silica using the ReaxFF reactive force field molecular dynamics simulation method von Rahnamoun, A., van Duin, A. C. T.

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Study of thermal conductivity of ice clusters after impact deposition on the silica surfaces using the ReaxFF reactive force field von Rahnamoun, A, van Duin, A. C. T

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Hyperthermal Oxidation of Si(100)2×1 Surfaces: Effect of Growth Temperature von Khalilov, U, Pourtois, G, van Duin, A. C. T, Neyts, E. C

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Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations von Rimsza, J. M, Yeon, Jejoon, van Duin, A. C. T, Du, Jincheng

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Reactive Molecular Dynamics Study of the pH-Dependent Dynamic Structure of α‑Helix von Golkaram, M, Shin, Y. K, van Duin, A. C. T

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Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces von Krstic, P. S., Ostrowski, E. T., Dwivedi, S., Abe, S., Maan, A., van Duin, A. C. T., Koel, B. E.

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