Speaker:  Associate Professor Amir Karton, RACI PC lectureship, School of Chemistry, University of Western Australia  

Host:  Emeritus Professor Leo Radom and Professor Peter Gill   [Map]

In 1998 John Pople and Walter Kohn shared the Nobel Prize in Chemistry for the development of wave-function theory (WFT) and density-functional theory (DFT), respectively. In 2013 the Chemistry Nobel Prize was awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for the development of multi-scale theories. These electronic structure methods cover a wide range of accuracy and applicability. WFT methods are very accurate and are applicable to small systems (containing dozens of atoms, Fig. 1), DFT methods are less accurate and are applicable to larger systems containing hundreds of atoms (Fig. 2), and multi-scale methods are the least accurate but are applicable to very large systems such as proteins and enzymes (Fig. 3).

In this computational chemistry journey, we will use this entire range of electronic structure methods to explore the molecular mechanisms of a variety of chemical phenomena. We use WFT methods to investigate molecular mechanisms underlying chemical reactivity in organic and inorganic systems,1–5 and to computationally design potent antioxidants.6,7 We use DFT methods to explore carbon chemistry and 2D materials,8,9 and multi-scale methods to decipher the enzymatic mechanism of cholesterol oxidase.10,11

References:

1. A. Kroeger, A. Karton, J. Org. Chem. 84, 11343 (2019).
2. A. Kroeger, A. Karton, J. Comput. Chem. 40, 630 (2019).
3. Baroudi, A. Karton, Org. Chem. Front. 6, 725 (2019).
4. Karton, M. Brunner, M.J. Howard, G.G. Warr, R. Atkin, ACS Sustain. Chem. Eng. 6, 4115 (2018).
5. V.S. Thimmakondu, A. Karton, Phys. Chem. Chem.Phys. 19, 17685 (2017).
6. Karton, R.J. O’Reilly, D.I. Pattison, M.J. Davies, L. Radom, J. Am. Chem. Soc. 134, 19240 (2012).
7. F. Sarrami, L.-J. Yu, A. Karton, J. Comput. Aided Mol. Des. 31, 905 (2017).
8. K. Alhameedi, T. Hussain, D. Jayatilaka, A. Karton, Carbon 152, 344 (2019).
9. T. Hussain, B. Mortazavi, H. Bae, T. Rabczuk, H. Lee, A. Karton, Carbon 147, 199 (2019).
10. E. Golden, L.-J. Yu, F. Meilleur, M.P. Blakeley, A.P. Duff, A. Karton, A. Vrielink, Sci. Rep. 7, 40517 (2017).
11. L.-J. Yu, E. Golden, N. Chen, Y. Zhao, A. Vrielink, A. Karton, Sci. Rep. 7, 17265 (2017).

About the speaker:
Associate Professor Amir Karton will be delivering the RACI Physical Chemistry Division Lectureship, which is awarded to early/mid-career physical chemists (10 years post-PhD). Amir leads the computational chemistry group at the University of Western Australia. He currently holds an Australian Research Council Future Fellowship. His research interests are focused on the development of quantum chemical theory for the calculation of highly accurate chemical properties and the application of these procedures to problems of chemical structure, mechanism, and design. Amir received a number of awards including the Le Fèvre Medal from the Australian Academy of Science (2018) and the Vice-Chancellor’s Early Career Investigators Award from UWA (2016). For more information go to Amir’s webpage: http://www.chemtheorist.com.