Presenter 1: Non-covalent Interactions in Asymmetric Catalysis and Stereoselectivity Prediction

Yuk Ping Chin

PhD Student, Krenske Group, SCMB, UQ



Abstract: Asymmetric catalysis is an important technique in pharmaceutical synthesis to improve the yield and enantiomeric excess of a desired enantiomer. In asymmetric catalysis, relative stability of transition state (TS) between enantiomers control the enantioselectivity of an asymmetric reaction. The stability of TS is determined by the geometry and non-covalent interactions within the TS. However, different methods in computational modelling will treat non-covalent interactions differently and further influence the enantioselectivity prediction. In this talk, I will discuss how is the selection of computational modelling method affect the enantioselectivity prediction of an asymmetric catalysis. The case study that have been chosen is chiral phosphoric acid catalysed Nazarov cyclisation.


Bio: Yuk Ping, Chin (Ping) completed her bachelor and master degrees in Chemistry at University of Malaya, Malaysia. Currently, she is a third-year PhD student in School of Chemistry and Molecular Biosciences, under the supervision of Associate Professor Elizabeth Krenske. Her research interests are computational modelling of asymmetric reactions, stereoselectivity predictions and catalysts design.



Presenter 2: Two-dimensional MB6 (M=Co, Ni) Monolayers: Materials with Novel Electronic and Magnetic Properties

Xiao Tang

PhD student, Kou Group, QUT



Abstract: Since the discovery of graphene, the family of two-dimensional (2D) materials has grown rapidly, showing a bright prospect in various fields. While the search for new 2D materials with novel properties is still a long-term goal. Here, combining an advanced crystal structure search method and extensive first-principles energetic and dynamic calculations, we have identified two planar MB6 (M=Co,Ni) monolayers. We show that CoB6 monolayer is a stable 2D ferromagnet. The ferromagnetic ground state of the CoB6 monolayer remains robust in the ambient environment, and the magnetic stability as well as moment can be remarkably enhanced and tuned by external strain. As for NiB6 monolayer, it possesses anisotropic elastic properties with a Young’s modulus of 189 N m-1, which is higher than that of phosphorene or silicene. Electronic band calculations reveal a double Dirac cone feature near the Fermi level with a high Fermi velocity, and the results are robust against external strains. Moreover, we propose feasible synthesis routes for the newly predicted MB6 monolayers, either by M atoms adsorption on the recently proposed δ4 boron sheet or by direct chemical growth.


Bio: Xiao Tang became a PhD student at the Queensland University of Technology under the supervision of Dr. Liangzhi Kou after receiving her Master degree at Xiamen University. Her current study focuses on theoretical explorations of 2D materials with novel electronic and magnetic properties.



Presenter 3: Solid Polymer Electrolytes based on Epoxy Resin and Ionic Liquid: A Molecular-level Investigation

Baris Demir

Postdoctoral Research Fellow, AIBN, UQ



Abstract: Structural electrolytes have been attracting widespread attention due to their excellent mechanical robustness yet considerable ionic conductivity, showing their potentials as new-generation multifunctional electrolytes in current and future energy storage applications. In particular, solid polymer electrolytes (SPEs) have been widely used in myriad of applications spanning fuel cells, batteries and supercapacitors. Thermoplastics could be potential candidates as SPEs in electrochemical devices due to their high ionic conductivity. However, most of the thermoplastics, such as poly(ethylene oxide) (PEO) and poly(acrylonitrile), cannot satisfy the high mechanical robustness required for certain applications, such as in electrical vehicles (EVs). On the other hand, thermoset, such as epoxies, are promising resin candidates for structural applications because they have excellent thermo-mechanical properties, high resistance to corrosion and low shrinkage. This work focuses on the molecular-level investigation of highly cross-linked epoxy resin with ionic liquid (IL) (butylmethlyimidazolium chloride (Bmim+Cl-)) to investigate the impact of IL concentration on the ultimate thermo-mechanical properties and diffusivity/ionic conductivity of the resin.


Bio: Baris Demir completed his bachelor’s degree in chemical engineering at Bologna University (Italy) and his master’s degree in chemical engineering at Turin Polytechnic University (Italy). He then worked as a research assistant at Istanbul Technical University (Turkey). He obtained his PhD in Engineering at Deakin University (Australia) in 2017. Currently, he is a postdoctoral fellow in Bernhardt Group and his main research focus is to investigate supercapacitors using molecular simulation techniques.



Upcoming CTCMS seminars: 20 June, 18 July, 15 Au


Level 1 (Bldg 75, UQ)
AIBN Seminar Room