莊曜遠老師實驗室 徵兩位大學部專題生從事下列工作，以修專題研究課程學分為主:

1. 鑑定密度泛函方法(Density Functional Theory)計算有機金屬化合物的自旋交叉(Spin Crossover)準確度與新方法建構。[1][2]

2. 鑑定與時間相關密度泛函方法(Time Dependent Density Functional Theory)計算有機分子的激發光譜的準確度與新方法建構。[3][4][5][6]

學生需固定每周參加group meeting 與報告進度, 使用電腦執行計算, 能細心分析結果, 閱讀相關英文程式手冊與文獻，最好大二(或以上)。

請與莊曜遠老師聯繫 (ychuang@nuk.edu.tw)

Reference

[1] Cirera, J.; Via-Nadal, M.; Ruiz, E. Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules Inorg. Chem. 2018, 57, 14097-14105.

[2] Kepp, K. P. Theoretical Study of Spin Crossover in 30 Iron Complexes Inorg. Chem. 2016, 55, 2717-2727.

[3] Shao, Y.; Me, Y.i; Sundholm, D.; Kaila, V. R. Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores, J. Chem. Theory Cpomput. 2020, 16, 587-600.

[4] Batra, K.; Zahn, S.; Heine, T. Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids, Adv. Theory Simul. 2020, 3, 1900192.

[5] Lauyrent, A. D.; Blondel, A.; Jacquemin, D. Choosing an atomic basis for TD-DFT, SOPPA, ADC(2), CIS(D), CC2  and EOM-CCSD calculations of low-lying excited states of organic dyes Theor. Chem. Acc., 2015, 134, 76.

[6] Cabral do Couto, P.; Chipman, D. M. Insights into the ultraviolet spectrum of liquid water from model calculations J. Chem. Phys.,2010, 132, 244307.