The results of our collaboration with Tobias Schwabe from the University of Hamburg, Germany, have been published. We present improved versions of time-dependent double-hybrid density functionals for the calculation of electronic excitation energies. These methods belong to the best time-dependent density functional theory methods and can compete with more resource-demanding wave-function theories. For more details see: Schwabe, L. Goerigk, “Time-dependent double-hybrid density functionals with spin-component and spin-opposite scaling“, Journal of Chemical Theory and Computation 2017, DOI: 10.1021/acs.jctc.7b00386
In our transition towards a more carbon neutral environment, the development of aesthetically acceptable building materials capable of passively collecting solar energy is highly desirable. One strategy to achieve this goal is the harvesting of light from transparent surfaces, such as windows, by incorporation of highly efficient luminophores with absorption bands in the UV or IR region of the solar spectrum. Such light harvesting devices are known as luminescent solar concentrators. The principle of device operation involves the absorption of light by the luminophore whose emitted light is trapped in the waveguiding matrix and concentrated to the edges of the device. The concentrated light can then be efficiently converted to electric current by high-performance solar cells.
As part of our ongoing collaborations with experimental colleagues from The University of Melbourne, our highly accurate wave-function calculations helped to identify unusually fluorescent pyridinium enolates as ideal light harvesting chromophores for use in fully transparent luminescent solar concentrators. Full details of this collaborative research can be found in (Xu, J.; Zhang, B.; Jansen, M.; Goerigk, L.; Wong, W. W. H.; Ritchie, C.*, Angew. Chem. Int. Ed.., 2017, 10.1002/anie.201704832).
Our new book chapter on the popular DFT-D3 dispersion correction is out. It forms part of an exciting new book on “Non-covalent interactions in quantum chemistry and physics”. (link to book).
Our recent collaboration with the Ritchie group published in Angewandte Chemie, was also featured in the May issue of Chemistry Australia, the monthly magazine by the Royal Australian Chemical Institute (on page 16, “Six of one, ten of another”).
The School of Chemistry has awarded Domi Wappett the JS Anderson Prize, which is given to the student majoring in Chemistry who displays the greatest aptitude and potential for research.
Congratulations, Domi. Well done!
The Royal Australian Chemical Institute (RACI) awarded Dr Lars Goerigk the 2017 RACI Physical Chemistry Division Lectureship.
With this lectureship the Physical Chemistry Division of RACI allows outstanding early- and mid-career physical or theoretical chemists to tour Australia to present their research work. The lectureship will be officially awarded at the upcoming RACI Centenary Congress in Melbourne in July.
Welcome back to Dominique Wappett and Dale Lonsdale, who both rejoined my group as Masters students, as well as to Asim Najibi, who — after his successful First-Class Honours thesis — will embark on a new PhD project.
Our recent collaborative efforts with the Ritchie and O’Hair groups have been published in Angewandte Chemie.
We present a novel way of synthesising Mo-V polyanions, which had not been experimentally accessible before, by using microwaves. Our quantum-chemical calculations were important in understanding the resulting structures and their distribution.
English version in Angewandte Chemie International Edition: DOI: 10.1002/anie.201608589
German version in Angewandte Chemie: DOI: 10.1002/ange.201608589
Congrats to Asim Najibi for winning the poster prize at the Australian Symposium on Computational Chemistry in Perth.
Our benchmark study on inversion and racemization barriers is now available as Open Access. It is the first thorough QM benchmark study looking at these processes in detail. http://www.nrcresearchpress.com/doi/abs/10.1139/cjc-2016-0290
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