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Full-Text Articles in Chemistry
Data-Driven 2d Materials Discovery For Next-Generation Electronics, Zeyu Zhang
Data-Driven 2d Materials Discovery For Next-Generation Electronics, Zeyu Zhang
Dissertations
The development of material discovery and design has lasted centuries in human history. After the concept of modern chemistry and material science was established, the strategy of material discovery relies on the experiments. Such a strategy becomes expensive and time-consuming with the increasing number of materials nowadays. Therefore, a novel strategy that is faster and more comprehensive is urgently needed. In this dissertation, an experiment-guided material discovery strategy is developed and explained using metal-organic frameworks (MOFs) as instances. The advent of 7r-stacked layered MOFs, which offer electrical conductivity on top of permanent porosity and high surface area, opened up new …
Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu
Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu
Dissertations
While conventional approaches to materials modeling made significant contributions and advanced our understanding of materials properties in the past decades, these approaches often cannot be applied to disordered materials (e.g., glasses) for which accurate total-energy functionals or forces are either not available or it is infeasible to employ due to computational complexities associated with modeling disordered solids in the absence of translational symmetry. In this dissertation, a number of information-driven probabilistic methods were developed for the structural determination of a range of materials including disordered solids to transition metal clusters. The ground-state structures of transition-metal clusters of iron, nickel, and …