Ab-initio and Reactive MD Simulations of Polymer Pyrolysis and Formation of Silicon-based Ceramics

Application of Natural Language Processing to Zeolites and Cementitious Materials

Beyond the Average: Fluctuations in Glass-forming Systems

Data, Materials and Disorder

De Novo Discovery of Nanoporous Structures with Tailored Sorption Isotherm by Machine Learning

Defect Formation and Self-diffusion in Alumina: Computational Approaches

Introductory Comments: Ceramics and Glasses Simulations and Machine Learning

JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python

The Energy Landscape Governs Brittle-to-Ductile Transitions in Glasses

The Role of Pore Pattern on The Ductility Enhancement of Crystalline Silicon Nitride Nanoporous Membranes

Theoretical Calculation of Formation Energies and Site Preference of Substitutional Divalent Cations in Carbonated Apatite

Verification of Mn Local Structure in Manganese Lithium Borate-based Glass by Computer Simulations and X-ray Absorption Spectroscopy

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