Congratulations to Domi for publishing her first paper. Domi carefully analysed the quality of geometries and high-level, wave-function procedures for the description of enzymatically catalysed reactions. The paper concludes with recommendations on how to best treat such reactions with both high-level and density functional theory methods. It got published in The Journal of Physical Chemistry A and will form part of the Leo Radom Festschrift to celebrate his upcoming 75th birthday. The paper can be accessed here.
Congratulations to Marcos who published his first-first author paper together with our former research student Michael Dardis. In Marcos’ paper we present two new time-dependent density functional theory (TD-DFT) approaches that surpass others in accuracy and robustness and that can be used both for short- and long-range excitations, with the latter being particularly important for the application to new energy materials. The methods will soon be available for free in the upcoming ORCA 4.2 release and the paper got published in the Journal of Chemical Theory and Computation; it can be accessed here.
We are pleased to have assisted collaborative work led by the Jones group that introduces a new motif for singlet-fission materials. Singlet fission is a process that has the potential to dramatically increase the efficiency of solar cells. The paper got published in Advanced Energy Materials and can be accessed here.
Congratulations to Nisha Mehta and Marcos Casanova-Páez who both won travel awards to attend DFT2019 in Alicante, Spain, in July. Nisha won a 2019 T.W. Healy Award and Marcos a 2019 Science Abroad Travelling Scholarship. The travel awards will allow them to meet with some of the biggest names in the field of Density Functional Theory, to learn about new developments in the area, and to present their own latest contributions.
Nisha Mehta has been awarded two prizes at the 2019 RSC Twitter Poster Conference.
The Royal Society of Chemistry awarded Nisha the best-poster prize in the Physical Chemistry category and the Royal Australian Institute of Chemistry awarded her the prize for the Australian audience favourite.
The 2019 RSC Twitter Poster Conference took place on 5 March 2019. In its fifth year, the #RSCPoster Conference was the largest to date, and drew the attention of more than 2 million people world wide. With over 500 registered poster delegates and over 3100 contributors, this conference is an efficient and unique way to engage both with other scientists and the general public with research.
A summary of Dr Lars Goerigk’s 2017 RACI PhysChem Division Lecture with a new analysis of popular DFT methods has been published as a short free-access account. We wrote it specifically for non-expert users and people new in the field. http://www.publish.csiro.au/CH/CH19023
Dr Lars Goerigk has been awarded a 2019 Le Fèvre Medal by the Australian Academy of Science for his contributions to the field of Density Functional Theory (DFT), a major computational-chemistry technique used routinely by chemists to support and predict experiments. Dr Goerigk’s work helped to provide more reliable computational strategies that have already been used for chemical research, the description of biomolecular structures, and the development of novel smart technologies.
The Le Fèvre medal recognises outstanding basic research in chemistry and as such it is one of the highest national awards in chemistry for scientists that are within their first ten years post PhD. The medal itself will be awarded at an event by the Royal Australian Chemical Institute in late 2019. To see the citations for all 20 of the Academy of Science’s 2019 Honorific Awards, click here.
Dr Lars Goerigk was awarded the 2018 Dean’s Award for Excellence in Research (ECR) for his recent contributions to the field of Density Functional Theory.