Saho-Yu Lu

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My research project focused on searching the new materials in combination with scientific programming and new numerical algorithm development. For instance, 1) successfully developed a cost effectively genetic algorithm code for predicting high-efficiency organic light emitter device (OLED) material 2) to generate the high-accuracy thermodynamic properties, such as, entropy, enthalpy, free energy and multi-dimensional anharmonic frequency calculations (full vibrational configuration interaction (Full-VCI) and vibrational perturbation theory (VPT) ). 3) heterogeneous catalytic reactions for organic molecules adsorbed on metal surface and generated their time-resolved/ temperature-dependent vibrational spectra by using ab-initio molecular dynamics (AIMD) and time-frequency analysis.

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