CTCMS Symposium 2023

Dr. Rika Kobayashi is a high-performance computational chemistry and machine learning specialist at Australia's NCI Supercomputer Facility. Until 2020 she was part of the user support team responsible for installing, maintaining software packages and providing expert support, especially in computational chemistry, to Australian researchers and their international collaborators. Her background is in ab initio quantum chemistry, having derived and implemented a coupled cluster gradient for her PhD under the supervision of Nicholas Handy at the University of Cambridge. Her expertise is in implementing novel quantum chemistry methodology, such as CCSD(T) into NWChem and CAM-B3LYP into the Gaussian suite of programs, and using them for research into novel applications. Recent years have taken her into the realm of machine learning in both chemistry and materials science.

A./Prof. Haibo Yu started his independent career at the University of Wollongong in 2010. After graduating with BSc in Biological Science from the University of Science and Technology of China, he obtained PhD in Chemistry from ETH Zürich. He did his postdoctoral training at the University of Wisconsin-Madison and the University of Chicago. His group focuses on developing and applying computational models to study molecular systems and design new molecules as therapeutic agents and biological probes.

A./Prof. Tim Gould is a mathematical chemical physicist working in electronic structure theory. His work involves solving hard problems in density functional theory based modelling, so that technologically relevant chemistry can be simulated to sufficient accuracy. His work on dispersion forces transformed understanding and modelling of these weak, but important, forces. His current focus is on low-cost models of excitations and solvation via ensemble extensions of density functional theory, with a side interest in better approaches to benchmarking. He is an ARC Future Fellow in Chemistry and Head of Discipline, Applied Mathematics and Physics at Griffith University.

Dr. Martin Stroet is a computational chemist whose research focuses on exploring the fundamental limitations and uncertainties associated with classical molecular modelling. He completed his PhD studies at UQ in 2018, under the supervision of Prof Alan Mark, and is a principal developer of the Automated Topology Builder – a web service that provides classical force field parameters for molecules used in modelling applications ranging from materials science to drug design. Recently, Martin has been working in collaboration with the Centre for Organic Photonics & Electronics at UQ on the use of classical molecular dynamics simulations to explore the relationship between the morphology of organic semiconductor thin films and their optical, electrical and device properties. This work resulted in the development and release of the PyThinFilm tool kit, an open-source Python library for the simulation of thin film growth by vapour or solution deposition.

Dr Evelyne Deplazes is a Senior Lecturer at the University of Queensland (UQ) and an Adjunct Research Fellow at the UTS. Her lab combines molecular simulations and biophysical chemistry experiments to study how small molecules and peptides interact with biological membranes and membrane proteins, with a particular focus on pore-forming and membrane-disrupting peptides. Dr Deplazes aims to use the knowledge and tools from her research to help develop new pharmaceuticals or understand fundamental processes such as membrane permeation or pore formation.

Dr. Chen received her Ph.D. in Computational Chemistry in 2012 from the Centre for Molecular Simulation, Swinburne University. She is currently a Senior Research Fellow at the Institute for Frontier Materials (IFM), Deakin University, and leading a modelling team in the Electromaterials Group. Dr Chen’s research interest include multiscale computational investigations of organic ionic conducting materials, including a range of novel solid and liquid electrolytes such as room temperature ionic liquids, organic ionic plastic crystals, and polymers. Her research helps to elucidate the inherent structures, ion diffusion mechanisms, and interface chemistry of novel electrolyte materials, which assist the rational design of future electrolytes and their incorporation into high-performance, sustainable batteries. 

Professor Amir Karton leads the quantum chemistry lab at the School of Science and Technology at the University of New England. Prof. Karton’s lab designs functional molecules and materials for catalysis and sustainable energy technologies using high-level quantum chemical simulations. The significance of this research has been recognized by the Royal Australian Chemical Institute (RACI) Citation Award (2021), the American Chemical Society (ACS) PHYS Division Lectureship Award (2020), the RACI Physical Chemistry Lectureship (2019), and the Le Fèvre Medal from the Australian Academy of Science (2018). Amir is an Editor of Chemical Physics Letters and Associate Editor of the Australian Journal of Chemistry.