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Xizmatlar

Adri C. T. van Duin

23 ta ish

Pennsylvania State University

AkademScholarda batafsil koʻrsatkichlar

  1. ReaxFF:  A Reactive Force Field for Hydrocarbons

    Adri C. T. van Duin, Siddharth Dasgupta, François Lorant +1

    MaqolaOchiq kirish200117 iqtibos
    ABI

  2. Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr<sub>2</sub>O<sub>3</sub> Catalyst

    Yun Kyung Shin, Hyunwook Kwak, Alex V. Vasenkov +2

    Maqola20159 iqtibos
    ABI

  3. Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field

    Chenyu Zou, Yun Kyung Shin, Adri C. T. van Duin +2

    Maqola20149 iqtibos
    ABI

  4. The ReaxFF reactive force-field: development, applications and future directions

    Thomas P. Senftle, Sungwook Hong, Md Mahbubul Islam +10

    MaqolaOchiq kirish20167 iqtibos
    ABI

  5. Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls

    Maksudbek Yusupov, Erik C. Neyts, Umedjon Khalilov +3

    MaqolaOchiq kirish20126 iqtibos
    ABI

  6. Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine

    Maksudbek Yusupov, Erik C. Neyts, Peter F. W. Simon +4

    Maqola20136 iqtibos
    ABI

  7. Plasma-Induced Destruction of Bacterial Cell Wall Components: A Reactive Molecular Dynamics Simulation

    Maksudbek Yusupov, Annemie Bogaerts, Stijn Huygh +3

    Maqola20136 iqtibos
    ABI

  8. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

    Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard

    Maqola20086 iqtibos
    ABI

  9. Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

    Qian Mao, Muye Feng, Xi Zhuo Jiang +3

    MaqolaOchiq kirish20235 iqtibos
    ABI

  10. Inactivation of the Endotoxic Biomolecule Lipid A by Oxygen Plasma Species: A Reactive Molecular Dynamics Study

    Maksudbek Yusupov, Erik C. Neyts, Christof Verlackt +3

    Maqola20145 iqtibos
    ABI

  11. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

    Hu‐Jun Qian, Adri C. T. van Duin, Keiji Morokuma +1

    Maqola20114 iqtibos
    ABI

  12. Stability of CH3 molecules trapped on hydrogenated sites of graphene

    G. R. Berdiyorov, M. V. Miloševıć, F. M. Peeters +1

    Maqola20144 iqtibos
    ABI

  13. A reactive molecular dynamics simulation of the silica-water interface

    Joseph Fogarty, Hasan Metin Aktulga, Ananth Grama +2

    Maqola20104 iqtibos
    ABI

  14. Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

    Jonathan E. Mueller, Adri C. T. van Duin, William A. Goddard

    Maqola20103 iqtibos
    ABI

  15. Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field

    Christof Verlackt, Erik C. Neyts, Timo Jacob +5

    MaqolaOchiq kirish20152 iqtibos
    ABI

  16. Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations

    G. R. Berdiyorov, M. Neek-Amal, F. M. Peeters +1

    Maqola20142 iqtibos
    ABI

  17. Fullerenes generated from porous structures

    Ricardo Paupitz, Chad E. Junkermeier, Adri C. T. van Duin +1

    Maqola20142 iqtibos
    ABI

  18. Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study

    Qian Mao, Adri C. T. van Duin, Kai Luo

    Maqola20172 iqtibos
    ABI

  19. ReaxFF<sub>SiO</sub> Reactive Force Field for Silicon and Silicon Oxide Systems

    Adri C. T. van Duin, Alejandro Strachan, Shannon F. Stewman +3

    Maqola20032 iqtibos
    ABI

  20. Can We Control the Thickness of Ultrathin Silica Layers by Hyperthermal Silicon Oxidation at Room Temperature?

    Umedjon Khalilov, Erik C. Neyts, Geoffrey Pourtois +1

    Maqola20112 iqtibos
    ABI

  21. Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation

    Kichul Yoon, Ali Rahnamoun, Jacob L. Swett +10

    Maqola20162 iqtibos
    ABI

  22. Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

    Qian Mao, Siavash Rajabpour, Małgorzata Kowalik +1

    Maqola20192 iqtibos
    ABI

  23. Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

    Weiwei Zhang, Adri C. T. van Duin

    Maqola20182 iqtibos
    ABI