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.

2018 Hot article in PCCP

Our recent work on double-hybrid density functional theory made it into PCCP’s “2018 Hot Articles” collection. Well done, Nisha and Marcos. The article can be found here.

Our latest article: the largest double-hybrid DFT benchmark study and a game changer

Congratulations to Nisha on her first first-author article and to Marcos on his first article as member of the Goerigk group.

Our article published in Physical Chemistry Chemical Physics, addresses the every-growing and confusing ‘zoo’ double-hybrid DFT methods. In particular, we have a look at the two main developmental strategies, semi-empirical and non-empirical double hybrids, and show that the first clearly outperform the latter. Our findings are not only insightful for the important DFT user community, but they seriously question current trends among the method developers and inspire changes of the current developmental strategies.

Our article can be found here.

Collaborative article in JACS

We contributed to a recently published article in the Journal of the American Chemical Society. Under the leadership of Dr Chris Ritchie from the School of Chemistry, The University of Melbourne, this international collaborative project explored new compounds whose properties can be switched “on” or “off” by visible light opening a route to potentially new technological applications. link to the article

Congratulations to Asim for his first first-author paper

We recently published a new paper in The Journal of Physical Chemistry A that sheds light into a specific variation of double-hybrid density functionals, so-called orbital-optimised double hybrids. While initial studies hinted at a great potential of this new variation, our more detailed analysis shows that the story is not as simple as some may have inititially thought. This new insight shows that the current double hybrids highlighted in our recent, large GMTKN55 benchmark study are still the best choice for computational chemistry applications.

Congratulations to Asim on the occasion of his first first-author paper.

A. Najibi, L. Goerigk, “A comprehensive assessment of the effectiveness of orbital optimization in double-hybrid density functionals in the treatment of thermochemistry, kinetics, and noncovalent interactions“, The Journal of Physical Chemistry A 2018, published online. DOI: 10.1021/acs.jpca.8b04058