Research
Molecular spectroscopy for astrochemistry
Machine learning in spectroscopy
Quantum chemistry
Benchmarking dipole moment performance
benchmarking basis set performance
benchmarking quantum chemistry of specialised properties
other chemical physics projects
enumerating illegal drug molecules
(New project; open for students)
Replacing a hydrogen with a fluorine atom often does little to affect the biological function of a molecule, so lawmakers need to ensure that molecules that are similar to illegal drugs are also illegal. But are the current laws too widespread – most critically, do they limit potential pharmaceutical medicines? In this project, we are computationally enumerating & exploring the properties illegal drug analogues and consider the implications of this law.
algorithmic improvements to literature searching
(New project; open for students)
Good quality literature reviews are crucial for good science, but take time. In partnership with Clarivate Analytics, the team responsible for Web of Science, we will implement and test a novel literature review algorithm.
Science Education research projects
Teaching Computational chemistry and programming to chemists
Benefits of high school student research
NSW Year 12 students have the opportunity to engage with a one-unit Science Extension course, where they pursue an independent research project ideally in collaboration with university researchers. At UNSW, we have developed SciX as a pathway to ensure equitable and widespread access to university research and researchers. Current research explores this programme’s effect on the PhD student mentors, high school student researchers and other stakeholders.