研究背景：

本實驗室主要的研究方向為利用不同的理論計算方式（包含蒙地卡羅方法、分子動力學與量子化學）與機器學習方法來探索材料科學的問題，像是材料合成機制的模擬、材料特性計算並開發設計新材料：

1. 利用密度泛函理論理論計算材料特性（包含二維材料、金屬與金屬氧化物及孔洞材料）。

2. 利用分子模擬（蒙地卡羅方法與分子動力學）研究孔洞材料的合成機制與材料特性。

3. 使用機器學習方法建立預測模型來決定合金耐蝕性的關鍵要素。

4. 發展鍵能模型並應用於抗腐蝕合金與合金氧化物上。

論文著作：

(1) C. Nyby, X. Guo, J. Saal, S.-C. Chien, A. Y. Gerard, H. Ke, T. Li, P. Lu, C. Oberdorfer, S. Sahu, C. D. Taylor, W. Windl, J. R. Scully and G. S. Frankel, “Electrochemical Metrics for Corrosion Resistant Alloys ”, Sci. Data, 8, 58 (2021)

(2) S.-C. Chien and W Windl, “Bond Synergy Model for Bond Energies in Alloy Oxides”, J. Electrochem. Soc., just accepted (2020)

(3) T. J. Asel, W. L. B. Huey, B. Noesges, E. Molotokaite, S.-C. Chien, Y. Wang, A. Barnum, C. McPherson, S. Jiang, S. Shields, C. D’Andrea, W. Windl, E. Cinquanta, L. J. Brillson and J. E. Goldberger, “Influence of Surface Chemistry on Water Absorption in Functionalized Germanane”, Chem. Mater., 4, 1537-1544 (2020)

(4) J. S. Jamison, B. J. May, J. I. Deitz, S.-C. Chien, D. W. McComb, T. J. Grassman, W. Windl, and R. C. Myers, “Ferromagnetic Epitaxial μ-Fe2O3 on β-Ga2O3: A New Monoclinic form of Fe2O3”, Crystal Growth & Design, 19, 4205-4211 (2019)

(5) Y. Yu, S.-C. Chien, J. Sun, E. Hettiaratchy, R. Myers, L.-C. Lin, and Y. Wu “Excimer-Mediated Intermolecular Charge Transfer in Self-Assembled Donor-Acceptor Dyes on Metal Oxides”, J. Am. Chem. Soc., 141, 8727−8731 (2019)

(6) (*Contributed equally) Y. Yu*, K. A. Click*, S.-C. Chien*, J. Sun, A. Curtze, L.-C. Lin, and Y. Wu “Decoupling pH-Dependence of Flat-Band Potential in Aqueous Dye-Sensitized Electrodes”, J. Phys. Chem. C, 123 (14), 8681-8687 (2019)

(7) T. M. Mohona, A. Gupta, A. Masud, S.-C. Chien, L.-C. Lin, P. C. Nalam, and N. Aich “Aggregation Behavior of Inorganic 2D Nanomaterials Beyond Graphene: Insights from Molecular Simulations and Modified DLVO Theory”, Environ. Sci. Technol., 53 (8), 4161-4172 (2019)

(8) C. E. Bien, K. K. Chen, S.-C. Chien, B. R. Reiner, L.-C. Lin, C. R. Wade, W. S. W. Ho, “A Bioinspired Metal-Organic Framework for Trace CO2 Capture”, J. Am. Chem. Soc., 140, 12662-12666 (2018)

(9) S.-C. Chien, G. Pérez-Sánchez, J. R. B. Gomes, M. N. D. S. Cordeiro, M. Jorge, S. M. Auerbach and P. A. Monson, “Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations”, J. Phys. Chem. C, 121, 4564-4575 (2017)