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Full-Text Articles in Chemistry
Determining Material Structures And Surface Chemistry By Genetic Algorithms And Quantum Chemical Simulations, Josiah Jesse Roberts
Determining Material Structures And Surface Chemistry By Genetic Algorithms And Quantum Chemical Simulations, Josiah Jesse Roberts
Theses and Dissertations--Chemistry
With the advent of modern computing, the use of simulation in chemistry has become just as important as experiment. Simulations were originally only applicable to small molecules, but modern techniques, such as density functional theory (DFT) allow extension to materials science. While there are many valuable techniques for synthesis and characterization in chemistry laboratories, there are far more materials possible than can be synthesized, each with an entire host of surfaces. This wealth of chemical space to explore begs the use of computational chemistry to mimic synthesis and experimental characterization. In this work, genetic algorithms (GA), for the former, and …
Multiscale Modeling Of Structure-Function Relationships Of Organic Semiconductors, Shi Li
Multiscale Modeling Of Structure-Function Relationships Of Organic Semiconductors, Shi Li
Theses and Dissertations--Chemistry
While optoelectronic devices built from organic semiconductors (OSC) continue to find their way into the commercial landscape, there remain numerous challenges to overcome to supplant traditional semiconductors in many technologies. Chief among these are low performance metrics relative to devices with conventional semiconductors and device stability. In order to overcome these challenges, a wide range of new OSC and processing technologies have been developed. However, there remains limited fundamental understanding of the relationship between molecular structure, packing in the solid state, and the resulting materials properties. Here, we make use of multiscale molecular models and utilize classical all-atom molecular dynamic …