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Understanding Ion Surface Interactions for the Design of Next Generation Water Purification Materials
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Interpretable Machine Learning with Applications to Computational Materials Science
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Insights into Complex Reaction Processes Governing Hydrocarbon Conversion through Microkinetic Modeling
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High Throughput Computational Materials Discovery
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A Multi-Modal Investigation into Titanium Dioxide Degradation of Oil Paints: Shedding Light on the Effect of Environmental Factors
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Characterizing Transient Disordered Protein Structures with Time-resolved X-ray Techniques and Molecular Dynamics Simulations
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Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants
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Design of Stimuli-Responsive Bioinspired Materials using Computational Methods
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Relativistic Methods for Magnetic Properties of Heavy Element Complexes
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