Our recent JACS paper is mentioned in the NCI news

Our recent JACS paper is mentioned in the NCI news: http://nci.org.au/research/light-activated-chemical-compound/

New paper on van-der-Waals DFT and GMTKN55

Our latest article in JCTC shows that van-der-Waals DFT can be sped up by a factor of two without compromising its accuracy. We also update our recommendations for GMTKN55, as we now have data for 325 dispersion-corrected and -uncorrected functionals. Our three GMTKN55 papers combined constitute the largest DFT benchmark study.

A. Najibi, L. Goerigk, “The non-local kernel in van-der-Waals density functionals as an additive correction — an extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches“, Journal of Chemical Theory and Computation  2018, published online.DOI: 10.1021/acs.jctc.8b00842

The Australian names Lars Goerigk as an Australian research leader

Based on a big-data analysis of the Australian research landscape by League of Scholars, a special issue of The Australian’s Research Magazine named Dr Lars Goerigk as a research-field leader in “Molecular Modeling”.

New collaborative paper

We published a new collaborative paper with the Wille group, which relied on out excited-state calculations:

M. Barzegar Amiri Olia, A. N. Hancock, C. H. Schiesser, L. Goerigk, U. Wille, “Photophysical Insights and Guidelines for Blue “Turn-On” Fluorescent Probes for the Direct Detection of Nitric Oxide (NO^·) in Biological Systems”, Journal of Physical Organic Chemistry 2018, DOI: 10.1002/poc.3896

Front-cover article in PCCP

Our large study showing the superiority of semi-empirical over non-empirical double-hybrid DFT is now featured on PCCP’s front cover. Well done, Nisha and Marcos. The full article can be found here.

New paper in Advanced Energy Materials

The paper “Solution‐Processable, Solid State Donor–Acceptor Materials for Singlet Fission”, led by Dr David Jones, just got published in Advanced Energy Materials. In this experimental-computational collaboration, we investigated new options for powerful and more efficient solar cells. The article can be found here.

Welcome to Zahra and Julius

Welcome to Zahra and Julius. Zahra joins us temporarily for a collaborative PhD project with Colette Boskovic’s group. Julius will be here for three months and is one of the first three German students that participate in a new exchange program between the Chemistry departments of Melbourne and Humboldt Universities.

Supplementary cover in JACS

The collaborative project with the Ritchie and other groups recently published in JACS is now features on the supplementary cover.

Welcome to Michael

Welcome to Michael Dardis who explores what it is like to be a Theoretical Chemist as part of his 6-week CHEM30013 research project.

Welcome to Nhan

Welcome to Le Nhan Pham, a visiting PhD student from KU Leuven in Belgium, who joins our group for four months.