The Mechanism and Modelling Group

UNSW, Sydney

Welcome and thank you for visiting our group page. The Mechanism and Modelling Group (MMG) is a computational chemistry research group based in the School of Chemistry at the University of New South Wales, Sydney.

Our research focuses on the development and application of computational methods to predict molecular properties, chemical reaction mechanisms and understand structure-activity relationships. This insight is crucial for the rational design of improved chemical reagents, materials and drug molecules.

Please get in touch if you like to find out more about our research or for potential research opportunities.


Past Meetings:

East Asian Workshop on Chemical Dynamics (17-21 Mar 2024, Taipei)

Molecular Modelling 2023 Conference (7-10 Dec 2023, Wollongong NSW)

The 6th International Conference on Molecular Simulation (6-9 Oct 2023, Taipei) 

NSW Student Computational Chemistry Meeting  (10-12 July 2023, Kiama NSW)

12th International Conference on Carbonic Anhydrases (5-7 July 2023, Naples Italy)

10th Asia Pacific Conference of Theoretical and Computational Chemistry (19-23 Feb 2023, Quy Nhon Vietnam)

Organic and Medicincal Chemistry OMC 2022 @ (20-23 Nov 2022, Wollongong)

Southern Highlands Conference on Heterocyclic chemistry @ (28-30 Aug 2022, Kiama)

RACI 2022 National Congress @ (3-8 July 2022, Brisbane)

WATOC 2020 @ (3-8 July 2022, Vancouver)



Congratulations to Minzhi who won a poster prize at the MM23 meeting in Wollongong!

20-Nov-2023:  Check out two these 2 latest papers from the group!

1) With A/Prof Bun Chan (Nagasaki), we developed an an efficient G3(MP2) composite approach to efficiently estimate CCSD(T)/CBS geometries and harmonic frequencies. This work is published in J Phys Chem A

2) With A/Prof Taweetham Limpanuparb, we produced error contour plots to help students easily visualise errors in common quadratric approximations introduced in first year chemistry. Check it out in J Chem Ed!

12-July-2023:  Congratulations to Soon and Mack for winning awards at conferences!

Soon - Best oral presentation at the NSW Student Conference in Computational Chemistry, Kiama.

Mack - Honourable mention for poster presentation at the 12th International Conference on Carbonic Anhydrases, Naples Italy.  

3-May-2023:  Congratulations Dr Junbo Chen!!

20-Mar-2023:  Congratulations to Mack for publishing his 3rd paper on computational prediction of binding affinities of carbonic anhydrase inhibitors!  

6-Jun-2022:  Congratulations to Afiqah who was awarded the 2022 School of Chemistry Black top-up PhD scholarship.

8-Dec-2021:  Congratulations to Junbo who won the oral presentation prize at the MM2021 conference!

6-Aug-2021:  Junbo and Jin's work on the accuracy of QM/MM models is published in JPCB. Check it out if you like to know how accurate these models are!