New Edge Article in Chemical Science

We are very pleased to have made a small contribution to an Edge Article in Chemical Science led by Dr Chris Ritchie from Monash University: P. W. McDonald, L. Goerigk, C. Ritchie, “Planarisation or a twist? Using steric engineering to unlock the origin of mechanofluorochromic red-shifts“, Chemical Science 2025, published online. DOI: 10.1039/D5SC04257G (open access)

New paper on challenged problems for TD-DFT methods

Our newest paper “Rare-gas excimers and exciplexes: Surprising challenges for time-dependent Density Functional Theory approaches” just got published in Polyhedron as part of a special issue to celebrate the centenary of John Pople’s birth:   

Postdoc position available

An industry-funded postdoc position (12 months at 0.9 FTE) is available in our group. The position does not come with visa sponsorship and applicants need to have valid work rights in Australia. For more information, see:

https://unimelb.wd105.myworkdayjobs.com/UoM_External_Career/job/Parkville/Research-Fellow-in-Theoretical-Quantum-Chemistry_JR-002141

New paper solves problems for computational treatment of BODIPY dyes

Our latest paper, published as a joint computational-experimental study with the Ritchie group at Monash University, solves a long-standing problem in computational chemistry: the accurate prediction of electronic excitations in BODIPY dyes. “Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation”, RSC Advances 2025, 15, 22419-22431. DOI: 10.1039/D5RA01408Ed5ra01408e (open access)

Ariel Jones wins prize for best talk

Congratulations to Ariel Jones who won one of the prizes for the best talk at the Australian Winter School in Computational Chemistry in Kiama, NSW.

Group update

It’s been a while since a group update has been given, so here are the highlights:

• Ben and Chloe joined the group as Masters students in March and have already made great progress. Chloe will also conduct experiments, as she is co-supervised by Prof. Evan Bieske
• Congratulations, Amy, for submitting your PhD thesis
• Congratulations, Erica, for submitting your Masters thesis. Erica will be leaving the group next week. You’ll be missed, Erica. All the best for your future career.
• Quyen’s 12 months stay here is coming to an end. She will return to Belgium soon to complete her joint-PhD degree with KU Leuven there.
• Lars Goerigk has joined the Editorial Advisory Board of The Journal of Computational Chemistry.

New joint experimental-computational paper

Congratulations, Haseena, on the first paper of her PhD, which just got published in Inorganic Chemistry and is a joint computational-experimental study led by Prof. Colette Boskovic and in collaboration with Dr Marcus Giansiracusa. The paper is called “Cobalt Complexes with Aminophenolate Ligands: Spin Crossover and Ligand Versatility” and can be accessed here.

Quyen wins a poster prize

Congratulations to Quyen for winning one of the poster prizes at this year’s Melbourne Meeting of Molecular Modellers. 

New paper in Journal of Materials Chemistry C

We’re happy to have contributed to this collaborative paper led by the Ritchie group at Monash University:

“Fluorescence modulation of pyridinium betaines: a mechanofluorochromic investigation”, Journal of Materials Chemistry C 2024, published online. DOI: 10.1039/D4TC04290E

Congratulations on completing your PhD, Dale

Congratulations, Dale, on successfully completing all the requirements for the PhD for your thesis entitled: “The one-electron self-interaction error in density functional theory: investigations toward an empirical correction”.