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... by 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 by 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 by 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 by 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 by 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 by Paupitz, R, Autreto, P A S, Legoas, S B, Srinivasan, S Goverapet, van Duin, A C T, Galvão, D S

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

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Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field by 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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Plasma Species Interacting with Nickel Surfaces: Toward an Atomic Scale Understanding of Plasma-Catalysis by Somers, W, Bogaerts, A, van Duin, A. C. T, Neyts, E. C

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Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment by 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 by 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 by 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 by 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 by 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 by Rahnamoun, A, van Duin, A. C. T

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Hyperthermal Oxidation of Si(100)2×1 Surfaces: Effect of Growth Temperature by 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 by 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 by 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 by Krstic, P. S., Ostrowski, E. T., Dwivedi, S., Abe, S., Maan, A., van Duin, A. C. T., Koel, B. E.

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Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability by Vermeersch, L., Wang, T., Van den Brande, N., De Vleeschouwer, F., van Duin, A. C. T.

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