Welcome to the Goerigk Research Group website. We are part of the Melbourne Centre for Theoretical and Computational Chemistry at the School of Chemistry, The University of Melbourne, Australia. Our research revolves around the exciting field of Quantum Chemistry, which is the description of electrons in chemical systems by evoking the laws of Quantum Mechanics. Our interests comprise both the development of new quantum-chemical methods, as well as applications to Organic-, Inorganic-, Physico- or Biochemical problems. We have established a range of national and international collaborations with experimental and other theoretical groups, and our research is supported by various local, national and international funding schemes. Please feel free to explore our website through the links provided in the right-hand sidebar (or at the bottom of the page, depending on your device).


Research Highlights

  • We developed ωB2PLYP and ωB2GPPLYP, the currently most robust time-dependent Density Functional Theory (TD-DFT) methods for organic molecules. You can find the paper here. The follow-up paper on triplet excited states can be found here. A study confirming that they are superior to global double hybrids for charge-transfer excitations can be found here. Read about our latest time-dependent double hybrids and some of the best reported TD-DFT results to date: chemrxiv.14706042.v1
  • Read our new account on DFT applications specifically written for non-expert users and people new in the field. It can be accessed for free here. A similar account on TD-DFT for excited states written for non-expert users can be accessed for free here.
  • Dr Lars Goerigk won a 2020 Rennie Memorial Medal, the highest national early-career prize awarded by the Royal Australian Chemical Institute. For other RACI 2020 awardees, click here.
  • Watch Dr Lars Goerigk talk about our research and his 2019 Le Fèvre Medal awarded by the Australian Academy of Science for his contributions to the field of DFT. To see the citations for all 20 of the Academy of Science’s 2019 Honorific Awards, click here.

  • A selection of our most recent DFT benchmarking contributions for methods users and developers:

  • Top left picture: GMTKN55: a database for general main-group thermochemistry, kinetics and noncovoalent interactions. Find the open-access First GMTKN55 paper here. Second and third GMTKN55 papers are here and here. Tips for students and new DFT users with a GMTKN55-based comment on popular approaches can be found here. Our current recommendations for DFT (as of 2 September 2020) can be found here. Access the GMTKN55 website here.
  • Top right picture: INV24: The first test set for inversion barriers available as Open Access.
  • Bottom picture: CHAL336: The most comprehensive test set for chalcogen-bonding interactions can be found here.
  • We also published guidelines for generating accurate reference data for models representing enzymatically catalyzed reactions incl. a benchmark set and DFT recommendations. The relevant papers are here and here.

See more on our research here. Our publications are listed here.


Latest News

25 May 2021

Our group’s contributions have been highlighted with a recent invitation to contribute to Theoretical Chemistry Account’s “Young Investigator” Topical Collection. Our invited paper has just been published. Domi demonstrates the dos and don’ts in identifying suitable quantum-chemical methods for applications to enzymatically-catalyzed reactions. We hope that our guidelines will inform and improve future applications in this area. The paper can be found here.

more news here