Dr Dominique Wappett

former PhD student

Melbourne Centre for Theoretical and Computational Chemistry

School of Chemistry

The University of Melbourne, VIC 3010

Australia

Room: 172 (Masson Building)

E-mail: dwappett AT student.unimelb.edu.au

 

Biography

2019 – 2024: PhD student, School of Chemistry, The University of Melbourne, Australia. Thesis title: “Effectively Benchmarking Density Functional Theory Methods for Models of Enzymatically Catalysed Reactions”

2017 – 2018: Master of Science (Chemistry), School of Chemistry, The University of Melbourne, Australia

2014 – 2016: Bachelor of Science, The University of Melbourne, Australia

 

Awards

2022: Best poster, Melbourne Meeting for Molecular Modellers 2022, Melbourne, Australia.

2022: T.W. Healy Award to attend the RACI 2022 National Congress in Brisbane, Australia (School of Chemistry, The University of Melbourne)

2019: Australian Government Research Training Program Scholarship, The University of Melbourne, Australia

2016: J. S. Anderson Prize, School of Chemistry, The University of Melbourne, Australia

 

Professional Memberships and Academic Service

2022: General committee member for the Chemistry Postgraduate Society, The University of Melbourne

2020 – 2021: President of Chemistry Postgraduate Society, The University of Melbourne

2020 : PhD representative on the School of Chemistry Diversity & Equity Committee

2019 – present: student member of Royal Australian Chemical Institute (MRACI)

 

Publications

4. D. A. Wappett, L. Goerigk, “Exploring CPS-Extrapolated DLPNO−CCSD(T1) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed Reactions”, The Journal of Physical Chemistry A 2024, 128, 62–72. DOI: 10.1021/acs.jpca.3c05086. (Prof. Krishnan Raghavachari Festschrift)

3. D. A. Wappett, L. Goerigk, “Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set”, Journal of Chemical Theory and Computation 2023, 19, 8365-8383. DOI: 10.1021/acs.jctc.3c00558 (open access)

2. D. A. Wappett, L. Goerigk, “A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment”, Theoretical Chemistry Accounts 2021, 140, 68. DOI: 10.1007/s00214-021-02770-9. (“Young Investigators” Topical Collection)

1. D. A. Wappett, L. Goerigk, “Toward a quantum-chemical benchmark set for enzymatically catalyzed reactions: important steps and insights“, The Journal of Physical Chemistry A 2019, 123, 7057-7074. DOI: 10.1021/acs.jpca.9b05088. (Prof. Leo Radom 75th Birthday Festschrift). Minor correction: D. A. Wappett, L. Goerigk, ‘Erratum to “Toward a quantum-chemical benchmark set for enzymatically catalyzed reactions: important steps and insights“‘,The Journal of Physical Chemistry A 2020,124, 1062. DOI: 10.1021/acs.jpca.0c00425.

 

Presentations

7. 11/2022 – Poster: “Benchmarking Density Functional Theory for reactions catalysed by metalloenzymes”, Melbourne Meeting for Molecular Modellers 2022, Melbourne, Australia.

6. 10/2022 – Talk: “Benchmarking DFT for metalloenzyme reactions”, 2022 Graduate Research Conference, School of Chemistry, The University of Melbourne, Australia

5. 07/2022 – Poster: “Benchmarking Density Functional Theory for reactions catalysed by metalloenzymes”, RACI National Congress 2022, Brisbane, Australia.

4. 02/2022 – Poster: “Benchmarking Density Functional Theory for metalloenzyme reactions”, Natural and Artificial Metalloenzymes Faraday Discussion, UK.

3. 11/2021 – Talk: “A guide to benchmarking enzymatically catalysed reactions”, RACI PhysChem Summer Festival 2021, Australia.

2. 03/2020 – Poster: “Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights”, 2020 #RSCPoster Twitter Conference

1. 10/2019 – Poster: “Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights”, APATCC 2019, Sydney, Australia.