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1. Theoretical and Computer Simulation Insights into Stimuli-Responsive Polymer Systems

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2. APPLICATION OF REAXFF BASED REACTIVE MOLECULAR DYNAMICS TO SIMULATE LASER INDUCED INCANDESCENCE OF SOOT AND CHAR OXIDATION

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Open Access

4. MOLECULAR DYNAMICS SIMULATIONS OF ATOMIC AND CLUSTER BOMBARDED SURFACES

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5. Molecular scale spectroscopy and simulation of stressed lipid bilayers

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6. Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids

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7. CATALYTIC AND STRUCTURAL ROLES OF NUCLEOBASES AND METAL IONS IN SMALL RIBOZYMES: NEW INSIGHTS FROM CALCULATIONS AND COMPARISON TO EXPERIMENTS

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8. Mechanical Properties of Particle Systems Using a Molecular Dynamics Approach Inspired by Continuum Homogenization

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9. Molecular dynamics simulations of laser ablation of polymers

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10. A journey across time scales: accelerated atomistic simulation of surface growth

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11. Integrated experimental, computational and theoretical methods to study the molecular dynamics of lipid membranes.

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12. Development of a Kinetic Particle-based Method to Model the Multi-scale Physics of Expanding Flows

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13. APPLICATION OF THE REAXFF MOLECULAR SIMULATION METHOD FOR INVESTIGATING HYPERGOLICITY OF ENERGETIC IONIC LIQUIDS

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14. POLY(ETHYLENE OXIDE)/lAYERED-INORGANIC NANOCOMPOSITES: A MOLECULAR MODELING PERSPECTIVE

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15. Photochemical Processes in Laser Ablation of Organic Solids: Molecular Dynamics Study.

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16. Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst

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17. Wetting Characteristics of Physically-patterned Solid Surfaces

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18. Understanding Ion Association States and Molecular Dynamics Using Infrared Spectroscopy

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19. A Mechanistic Study on Cellular Uptake of Nanoparticles for Enhanced Drug Delivery

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20. Aggregation in concentrated protein solutions: insights from rheology, neutron scattering and molecular simulations

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21. Crossing Scales with Computational Tools: Applications to Divalent Silicate Dissolution

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22. Testing the Viability of Supercritical Carbon Dioxide as a Fracking Fluid by Computing its Chemical Interaction with Illite

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23. MODELLING THE STRUCTURE AND DYNAMICS OF H-BOND NETWORKS AT OXIDE-WATER INTERFACES: FROM NEUTRON SPECTROSCOPY TO SUM FREQUENCY GENERATION

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24. Shape-Selective Syntheses of Gold and Copper Nanostructures: Insights from Density-Functional Theory and Molecular Dynamics

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25. Analysis of Biomimetic Block Copolymer Membranes Used for Protein Incorporation

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26. Mesomorphic Phase Transitions in Semicrystalline Polymers

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27. MULTI-SCALE CHARACTERIZATION AND MODELLING OF NANOSILICA REINFORCED CARBON/EPOXY COMPOSITES FOR FILAMENT WOUND STRUCTURES

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28. Thermodynamic Accuracy and Transferability of Coarse Grained Models and Applications to Petrochemical Systems

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29. MOLECULAR DYNAMICS SIMULATIONS OF IONIC LIQUIDS AND IONIC LIQUID - CONVENTIONAL SOLVENT MIXTURES

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30. Molecular Dynamics Simulation of Non-ionized Dipole Gases for Electromagnetic Propulsion

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31. Development and Applications of ReaxFF Methodologies for Electrolytes and Polymers

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32. Multiscale Modeling of Materials for Clean Energy Storage and Conversion

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33. A Coarse-Grained Molecular Dynamics model of the Mammalian Nuclear Envelope

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34. Understanding the Role of Multiple Pathways in Enzyme Catalysis with a Hierarchical Markov State Model

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35. The Influence of Cosolvent Interactions Upon Interfaces and Macromolecules

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36. ATOMISTIC SIMULATIONS OF BOROSILICATE GLASSESS: MECHANICAL RESPONSE UNDER DIFFERENT LOADING CONDITIONS

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