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Theoretical and computational studies of materials hold an increasingly vital position in materials science and chemical engineering. Theory serves two key purposes: establishing conceptual frameworks for comprehending material characteristics and refining the inquiries we make about experimental findings. Computational analyses frequently prove essential in directing the interpretation of particular experiments, while also growing more capable of informing material selection and design for practical uses. CEMS researchers employ diverse methodologies to characterize various materials and phenomena across multiple scales. These techniques range from fundamental quantum mechanical investigations of electronic properties and stable configurations, to simplified models for polymers and soft materials, to macroscopic analyses of material fabrication processes.