Michelle Coote

Computer Aided Chemical Design

Current Group Members

Prof Michelle Coote

Professor Michelle Coote is a graduate of the University of New South Wales, where she completed a B.Sc. (Hons) in industrial chemistry (1995), followed by a Ph.D. in polymer chemistry (2000). Following postdoctoral work at the University of Durham, UK, she joined the Research School of Chemistry, Australian National University in 2001, initially as a postdoctoral fellow with Professor Leo Radom. She established her own research group in 2004 and was promoted to Professor in 2011. She has published extensively in the fields of polymer chemistry, radical chemistry and computational quantum chemistry, and is a member of the ARC Centre of Excellence for Electromaterials Science. She has received many awards including the 2001 IUPAC prize for young scientists, the RACI Cornforth medal (2000), Rennie medal (2006) David Sangster Polymer Science and Technology Achievement Award (2010) and HG Smith medal (2016), the Le Fevre Memorial Prize of the Australian Academy of Science (2010) and the Pople Medal of the Asia-Pacific Association for Theoretical and Computational Chemistry (2015). In 2014, she was elected to the Fellowship of the Australian Academy of Science, and in 2017 she was awarded a Georgina Sweet ARC Laureate Fellowship. She is also currently an Associate Editor of the Journal of the American Chemical Society.

Contact Information


Email:michelle.coote'at'anu.edu.au
Phone: +61 2 61253771

Dr Philip Norcott

Phil joined the group in 2018 as a Postdoctoral Fellow. He completed his PhD in 2015 at the University of Sydney focusing on catalysis and natural product total synthesis. He then took a postdoctoral position at the University of York concentrating on the synthesis of isotopically labelled compounds for hyperpolarized magnetic resonance. His current research interests include the synthesis and development of electrostatically controlled organocatalysts and the use of electrochemistry for new transformations in organic synthesis.

Contact Information


Email:philip.norcott'at'anu.edu.au
Phone: +61 2 61254039

Dr Lijuan Yu

Lijuan joined the Coote group in Dec 2017. She is currently a Postdoctoral fellow. Her research interests include investigating reactions mechanism through quantum mechanical calculations, e.g. ab initio, density functional theory (DFT), composite methods, quantum mechanics/molecular mechanics (QM/MM) simulations. ect.. Now she is working on the effects of external electric field on the barrier heights of SN1 and SN2 reactions, catalytic metal-organic frameworks (MOFs), QM/MM MD simulations for enzymatic systems.

Contact Information


Email:lijuan.yu'at'anu.edu.au
Phone: +61 2 61254039

Dr. Nicholas Hill

Nick completed his undergraduate masters degree in Chemistry with a year-long industrial placement at the University of Birmingham, UK, graduating in 2016 with a First Class degree, with honours. He came to ANU in order to study under the supervision of Prof. Michelle Coote, as well as to take advantage of being able to study abroad as a PhD student. His masters research was in computational photochemistry, and his PhD is continuing in this vein and will involve tackling a variety of photochemical problems using state of the art in silico techniques. Current research projects involve not only modelling photochemistry for collaborators, but also in modelling catalysis of a variety of reactions, in order to provide insight that can be put towards the future rational design of highly efficient catalytic systems.

Contact Information


Email:nicholas.hill'at'anu.edu.au
Phone: +61 2 61253508

Mitchell Blyth

Mitchell is a PhD student at the Australian National University in Canberra. His research interests include the application of both quantum mechanics and molecular dynamics to the rational design and multi-scale modelling of bio-inspired catalysts that capitalise upon recent research into electrostatic catalysis.

Contact Information


Email:mitchell.blyth'at'anu.edu.au
Phone: +61 2 61250770

Alfred Fung

Alfred recently finished Honours in the Coote group in 2017 with the synthesis of novel electrostatically stabilized nitroxide agents. He now continues his time in the Coote group through his doctoral studies concerning the design and synthesis of enzyme mimics. When not in the lab, he spends his time enjoying beer/wine, listening to symphonic/ power metal, and occasionally dabbling in martial arts.

Contact Information


Email:kam.fung'at'anu.edu.au
Phone: +61 2 61254039

Chelsey Hammill

Chelsey is a PhD candidate in the Computer Aided Chemical Design Research Group. She recently graduated with a Bachelor of Science after completing a project on stereocontrol of methacrylate polymers via free-radical polymerisation (2016-2017). Her current honours project (2018) is primarily focussed on the electrochemical cleavage of alkoxyamines and the uses of the resultant fragmentation patterns. Her main research interests includes a combination of computational modelling and experimental work to improve understanding in both polymer and organic chemistry. She also has a profound love for elephants and happily enjoys the outdoors!

Contact Information


Email:chelsey.hammill'at'anu.edu.au
Phone: +61 2 61258307

Adam Mater

Adam joined the group as an undergraduate and continued in to honours. He is now a PhD student where he is using Machine Learning to to try and replicate the human approach to solving chemical problems.

Contact Information


Email:adam.mater'at'anu.edu.au
Phone: +61 2 61258307

Fergus Rogers

Fergus is a returning student to the ANU with a background in theoretical chemistry. He completed his honours project in 2016 under the supervision of Dr Pierre-François Loos, a former researcher at the RSC (now working at the Paul Sabatier University, Toulouse). Fergus commenced his PhD with the Coote group in 2018 after a brief spell in the workforce, and is currently exploring the redox properties and dissociation pathways of persistent radicals/initiators, for applications in polymer and or electrochemistry chemistry.

Contact Information


Email:fergus.rogers'at'anu.edu.au
Phone: +61 2 61253508

Catherine Simpson

Catherine joined the Coote group in 2015 and is currently a PhD student. She has a BSc in Materials Science with Honours in Chemistry from the University of Wollongong. Her previous research has included studying triplet-triplet annihilation upconversion for dye-sensitised solar cells. She is currently using QM computational methods to study the effects of electric fields on chemical reactions.

Contact Information


Email:catherine.simpson'at'anu.edu.au
Phone: +61 2 61253508

Longkun (Luke) Xu

Luke joined Coote group in October, 2018. He obtained bachelor's degree with a research project on synthesis of biodegradable polymers in 2015 at Qingdao Agricultural University (Qingdao, China). Then he moved to Sichuan University (Chengdu, China) to pursue master's degree and started learning computational chemistry there. His master's thesis is mainly about non-equilibrium solvation effects on charge-transfer excited state and solvent reorganization entropy. Before commencing PhD study, he worked shortly as an assistant editor for journals Materials and High-throughput of MDPI publisher in Beijing, China. A valuable experience of academic publishing was gained there. His current research interests include theoretical studies on geochemical pressure solution, electrostatics scaling factor, electrostatics catalysis in complex environment (electrochemical interface, ionic liquids) and thermocell.

Contact Information


Email:longkun.xu'at'anu.edu.au
Phone: +61 2 61254039

Lin Liu

Lin joined the Coote group in 2020 as a visiting PhD student. He obtained bachelor's degree in 2017 at East China University of Science and Technology. His research interests include olefin oligomerization and photochemical conversion of CO2 to dicarboxylic acids.

Contact Information


Email:lin.liu1'at'anu.edu.au
Phone: +61 2 61254039

Vincent Doan

Vincent joined the Coote group in 2018. After three research projects, he is now completing Honours with the group. From his time in the group, Vincent had gained valuable skills in using QM computational methods to help develop new synthetic methodologies for multiple research disciplines, ranging from controlled radical polymerisation, to electrosynthesis, and electrostatic catalysis for both ground and excited state procedures. His Honours currently focuses on two main topics: exploring using charged functional groups to influence both the ground and excited state chemistry of tetrazoles; and, developing both traditional and photoinduced controlled radical polymerisation techniques, particularly ATRP and RAFT. Outside his research, Vincent enjoys cooking (a lot) and reading philosophies.

Contact Information


Email:vincent.doan'at'anu.edu.au
Phone: +61 2 61250770

James Wallace

James completed his undergraduate Bachelor of Science in Chemistry and Biochemistry at the Australian National University in 2019. During this time he completed a semester long project in the Humphrey group on the synthesis of ruthenium- and ferrocenyl- appended molecular wires. His current honours project is focussed on copper catalysed cross-coupling of alkynes without using rare metals such as palladium. James spends his free time drinking beer and playing golf, despite being well above par.

Contact Information


Email:u6382333'at'anu.edu.au
Phone: +61 2 61250770

Isabella Russell

After three undergraduate projects with the Coote group, Isabella started her Honours with the group in 2020. Her work has varied from computational studies on the atmospheric collisions of aldehydes to the effect of remote charged functional groups on reactions. Her Honours will explore the effect of remote charged functional groups on CO2 valorisation. Apart from Chemistry, Isabella also enjoys playing ice hockey and drinking copious amounts of tea.

Contact Information


Email:u6047106'at'anu.edu.au
Phone: +61 2 61250770

Past Group Members

Postdoctoral Fellows

Ekaterina Izgorodina (2004-6)
Germán Cavigliasso (2005)
Balakrishnan Viswanathan (2005-6)
Elizabeth Krenske (2005-7)
Mansoor Namazian (2006-11)
Jennifer Hodgson (2009-10)
Sundaram Arulmozhiraja (2009-12)
Junming Ho (2011-12)
Isa Degiriminci (2011-2013 & 2015-16)
Rabin Rabe (2012)
Ganna Gryn’ova (2013-14)
Aravindhan Ganesan (2014-16)
Naomi Haworth (2014-17)
Benjamin Noble (2017-2019)
Elaaf Mohammed (2017-2020)

Research Officers

Ching Yeh Lin (2006-13)
Leesa Smith (2011-20)


Honours Students

Jennifer Hodgson (2005)
Zemma Holmes-Story (2010)
Benjamin Noble (2011)
Zehui Meng (2012)
Ellen Swann (2013)
Andrew Smith (2013)
Sarah Faulkner (2014)
Qinrui Wang (2015)
Stuart Ferrie (2016)
Jing Jiang (2017)
Jason Tyrell (2017)
Adam Mater (2017)
Kam Fung (2017)
Chelsey Hammill (2018)
Mitchell Blyth (2018)
Melinda Fule (2019)
Vincent Doan (2019/20)

PhD Students

Hugh Chaffey-Millar (UNSW, 2004-8)
David Brittain (2005-13) (2010)
Jennifer Hodgson (2006-9)
Junming Ho (2007-11)
Ganna Gryn’ova (2010-13)
Peng Yuan (2011-13)*
Tamara Meirelles (2011-16)
Elaaf Mohammed (2012-16)
Benjamin Noble (2012-16)
Richmond Lee (2013-16)
Holley Humphrey-Thomas (2014-16)*
Ellen Swann (CSIRO, 2014-17)
Keiran Rowell (2015-16)*
Heather Aitken (2017-18)*
Nicholas Hill (2017-20)

Visiting Students

Sofia Lobachevsky (Melbourne) 2007
Yves Le Guevel (La Rochel) 2010
Heather Aitken (Melbourne) 2011
Odile Moutounet (Rennes) 2011
Mehtap Isik (Bogazici) 2012
Cuong Manh Nguyen (Ghent) 2014
Kai Pahnke (Karlsruhe) 2015
Katrin Kockler (Karlsruhe) 2016
Gilles Desmet (Ghent) 2017