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 Leesa Smith

Dr Leesa Smith is a graduate of the University of New South Wales where she completed a B.Sc. (Hons) in Industrial Chemistry followed by a PhD in Polymer Science. After this time she has acquired a wide range of industry research, project management and laboratory experience in a range of disciplines encompassing the building, food and pharmaceutical industries. In her current role she is responsible for the setup and management of the group’s laboratory. Her current research interests include the study of free radical polymerization including stereoregularity and as well the effect of electrostatics on various chemical systems.

Contact Information


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

Dr Ahmed Elaaf Mohamed

Elaaf obtained his PhD at the ANU under the supervision of Prof Michelle Coote and A/Prof Colin Jackson studying the mycobacterial cofactor F420 and in particular its role and importance in the enzymatic redox activation mechanism of a promising new drug against TB. While this project involved a significant focus on the application of computational chemistry in a biological context, his research interests have since broadened to explore chemical catalysis in a greater scope. His current work involves studying topics such as the effects of electric fields on the catalysis of organic reactions, designing pH-switchable organocatalysts and catalytic triads to mimic enzyme active sites in the design of artificial enzymes.

Contact Information


Email:elaaf.mohamed'at'anu.edu.au
Phone: +61 2 61258307

Dr Benjamin Noble

Ben completed his PhD in 2016 at the ANU under the supervision of Prof Michelle Coote, studying the regulation of stereochemistry in radical polymerisation. He is currently working as a Postdoctoral Fellow in the Computer Aided Chemical Design Group. His current research interests include exploring the mechanisms of ground-state and photochemical reactions, modelling electrochemical processes (for small-molecule and polymer synthesis) and using computational chemistry to help develop new synthetic methodology. He enjoys a morning (/afternoon/evening) coffee and cycling around the lake.

Contact Information


Email:benjamin.noble'at'anu.edu.au
Phone: +61 2 61258307

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

Heather Aitken

Heather received her BSc in 2009 and MSc (Distinction) in 2011 from the University of Melbourne. She began her PhD studies in 2017 at the Australian National University with Prof. Michelle Coote, where she is working on organocatalysis and electrostatic catalysis.

Contact Information


Email:heather.aitken'at'anu.edu.au
Phone: +61 2 61253508

Mitchell Blyth

Mitchell is a PhB 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 an Honours student 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

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

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

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)

Research Officers

Ching Yeh Lin (2006-13)


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)

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)*

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