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Trans-disciplinary Approach to Molecular Modeling and Experiment in PDP Materials

机译:跨学科方法在PDP材料中进行分子建模和实验

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摘要

We developed ultra-accelerated quantum chemical molecular dynamics and spectroscopic characterization simulators for development of PDP materials. By combination of these simulators, realistic structure of PDP materials is drawn on the computer. Furthermore, based on the structures, various properties such as cathode luminescence spectrum and secondary electron emission, is successfully evaluated. The strategy of "Experiment integrated Computational Chemistry" using developed simulators will presented that has the potential in being powerful tool for designing the PDP materials..
机译:我们开发了超加速量子化学分子动力学和光谱表征模拟器,用于开发PDP材料。通过这些模拟器的组合,可以在计算机上绘制出PDP材料的真实结构。此外,基于该结构,成功地评估了各种性质,例如阴极发光光谱和二次电子发射。将展示使用开发的模拟器进行“实验综合计算化学”的策略,该策略具有成为设计PDP材料的强大工具的潜力。

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