杜宜容助理教授

Education and Experience:
B.S., M.S., Department of Applied Chemistry, National Chi Nan University
Advisor: Prof. Yuhlong Oliver Su (National Chi Nan University); Prof. Ito Chao (Academia Sinica)
Ph.D., Department of Chemistry, Wayne State University
Advisors: Prof. H. Bernhard Schlegel; Prof. G. Andrés Cisneros
Postdoctoral Fellow, School of Chemistry and Biochemistry, Georgia Institute of Technology
Advisor: Prof. Jesse McDaniel
Assistant Professor, National Chi Nan University

1. Research:
   Computational research using quantum chemistry and classical molecular mechanics methods has provided insights into details of processes and properties of various chemical systems. Our lab is involved in the development and applications of computational methods to study inorganic and electrochemical systems. Currently, two research directions in our group are:
   Ligand substitution reactions on metal complexes
   Ligand substitution reactions in metal complexes are central to catalysis, biomedical imaging, drug delivery, solvent separation, and ion/charge transport. For example, photodissociation reactions of ligands in ruthenium complexes have increasing potential as tools for biomedical research as well as for photoactivated chemotherapy (PACT). We utilize density functional theory (DFT) and time-dependent DFT (TD-DFT) methods to investigate the selective photodissociation of ligands in ruthenium complexes by exploring the potential energy surface (PES) of both the ground and triplet excited states.  
   MO diagram for the relaxed PE scan of the triplet state of Ru(TQA) in acetonitrile along the Ru-N(acetonitrile) coordinate.
   Another representative example of Ligand substitution reactions is solvent exchange reaction on metal ions. For example, the dynamics of solvent exchange on lanthanide ions are an important parameter in determining the efficiency of contrast agents for biomedical imaging and catalysts of organic syntheses. Detailed understanding of the mechanisms on both ground and excited states in these metal complexes could provide insights into these reaction processes. For modeling solvent exchange dynamics of inorganic systems, we are also working on the development of advanced force fields for metal ions and ionic liquids.
   MD snapshots for water-exchange events on Gd3+.
   Energy storage and redox reactions at electrochemical interfaces
   Electrochemical energy storage devices, such as lithium-ion batteries (LIBs) and supercapacitors (SCs), are everywhere in modern life and continue to grow in importance. The performance of these devices crucially depends on the nanostructure design of electrodes and electrolytes, and the improvement in energy storage require a comprehensive understanding of the molecular interactions and redox processes at the electrode-electrolyte interface. We develop and apply first-principles simulation methods to understand the properties and redox reactions of electrochemical interfaces under applied voltage.  
   Schematic of electrical double layer interface in a supercapacitor

Google Scholar:
https://scholar.google.com/citations?user=p2NCRYUAAAAJ&hl=en

Selected Publications :
1.      David Njus, Patrick M Kelley, Yi-Jung Tu, H Bernhard Schlegel (2020, Jul). Ascorbic Acid: The Chemistry Underlying Its Antioxidant Properties. Free Radical Biology and Medicine, https://doi.org/10.1016/j.freeradbiomed.2020.07.013.
2.      Yi-Jung Tu, Samuel Delmerico, and Jesse G. McDaniel (2020, Jan). Inner Layer Capacitance of Organic Electrolytes from Constant Voltage Molecular Dynamics. The Journal of Physical Chemistry C, 124 (5), 2907-2922.
3.      Yi-Jung Tu, H Bernhard Schlegel (2019, Jun). Ab initio molecular dynamics study of the reactions of allene cation induced by intense 7 micron laser pulses. Molecular Physics, 117 (9-12), 1088-1096.
4.      Fei Yu, Jiayi Li, Paul M DeMent, Yi‐Jung Tu, H Bernhard Schlegel, Hien M Nguyen (2019, May). Phenanthroline‐Catalyzed Stereoretentive Glycosylations. Angewandte Chemie, 131 (21), 7031-7035.
5.      Eric T Sletten, Yi-Jung Tu, H Bernhard Schlegel, Hien M Nguyen (2019, Jan). Are Brønsted Acids the True Promoter of Metal-Triflate-Catalyzed Glycosylations?. ACS catalysis, 9 (3), 2110-2123.
6.      Yi-Jung Tu, Zhijin Lin, Matthew J. Allen, and G. Andrés Cisneros “Molecular Dynamics Investigation of Water-Exchange Reactions on Lanthanide Ions in Water/1-Ethyl-3-Methylimidazolium Trifluoromethylsufate ([EMIm][OTf])” J. Chem. Phys., 2018, 148, 024503.
7.      Khalin Nisbett, Yi-Jung Tu, Claudia Turro, Jeremy J. Kodanko, H. Bernhard Schlegel, “DFT Investigation of Ligand Photodissociation in [RuII(tpy)(bpy)(py)]2+ and [RuII(tpy)(Me2bpy)(py)]2+Complexes” Inorg. Chem., 2018, 57, 231–240.
8.      Yi-Jung Tu, David Njus, H. Bernhard Schlegel “A theoretical study of ascorbic acid oxidation and HOO˙/O2˙− radical scavenging” Org. Biomol. Chem., 2017, 15, 4417–4431.
9.      Lin Fan, Suk Kyoung Lee, Yi-Jung Tu, Benoît Mignolet, David Couch, Kevin Dorney, Quynh Nguyen, Laura Wooldridge, Margaret Murnane, Françoise Remacle, H. Bernhard Schlegel, Wen Li “A new electron-ion coincidence 3D momentum-imaging method and its application in probing strong field dynamics of 2-phenylethyl-N, N-dimethylamine” J. Chem. Phys., 2017, 147(1), 013920.
10.  Yi-Jung Tu, Matthew J. Allen, and G. Andrés Cisneros* “Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water” Phys. Chem. Chem. Phys., 2016, 18, 30323–30333.
11.  Yi-Jung Tu, Shivnath Mazumder, John F. Endicott, Jeremy J. Kodanko, and H. Bernhard Schlegel* “Selective Photodissociation of Acetonitrile Ligands in Ruthenium Polypyridyl Complexes Studied by Density Functional Theory”. Inorg. Chem., 2015, 54, 8003–8011
12.  Yao-Sheng Chen, Wen-I Luo, Chung-Ling Yang, Yi-Jung Tu, Chun-Wei Chang, Chih-Hsiang Chiang, Chi-Yao Chang, Sunney I. Chang, Steve S.-F. Yu* “Controlled oxidation of aliphatic C-H bonds in metallo-monooxygenases: Mechanistic insights derived from studies on deuterated and fluorinated hydrocarbons”. J. Inorg. Biochem., 2014, 19, 118–133.
13.  Chih-Hsiang Chiang, Ravirala Ramu, Yi-Jung Tu, Chung-Ling Yang, Kok Yaoh Ng, Wen-I Luo, Charles H. Chen, Yu-Ying Lu, Chen-Lun Liu, Steve S.-F. Yu “Tuning the Regio-selectivity in C-H Activation of C12-C15 Fatty Acids by Cytochrome P450 BM3 with Fluorine Substituents”. Chem. Eur. J., 2013, 19, 13680–13691.
14.  Hsu-Chun Cheng, Kuo Yuan Chiu, Yi-Jung Tu, Te-Fang Yang, Yuhlong Oliver Su “Electrochemically Controlled Multiple Hydrogen Bonding between Triarylamines and Imidazoles”. Org. Lett., 2013, 15, 3868–387l.
15.  Yi-Jung Tu, Hsu Chun Cheng, Ito Chao, Cheng-Ru Cho, Ru-Jen Cheng, Yuhlong Oliver Su “An Intriguing Electrochemical Behavior of Free base Porphyrins: Effect of Porphyrin-meso-Phenyl Interaction Controlled by Position of Substituents on meso-Phenyls”. J. Phys. Chem. A, 2012, 116, 1632–1637.
16.  Kuo Yuan Chiu, Yi-Jung Tu, ChiJung Lee, Te-Fang Yang, Long-Li Lai, Ito Chao, Yuhlong Oliver Su “Unusual Spectral and Electrochemical Properties of Azobenzene-Substituted Porphyrins” Electrochim. Acta, 2012, 62, 51–62.
17.  Yi-Chun Chung, Yi-Jung Tu, Shih-Hua Lu, Wan-Chi Hsu, Kuo Yuan Chiu, Yuhlong Oliver Su “Redox Potential Inversion by Ionic Hydrogen Bonding between Phenylenediamines and Pyridines” Org. Lett., 2011, 13, 2826–2829.