Projects per year
Personal profile
Biography
Short Biography:
- BSc in Chemistry, High Chemistry College with the Russian Academy of Science, 1998
- MSc in Theoretical Chemistry, High Chemistry College with the Russian Academy of Science, 2000
- PhD (Dr. rer. nat), University of Muenster, Germany, 2004
- Postdoc with Dr. Michelle Coote, ANU, 2004-2006
- Postdoc with Prof. Doug MacFarlane, Monash University, 2006-2007
- Lecturer (Academic Level B), Monash University, 2007-2010
- Senior Lecturer (Academic Level C) and ARC Future Fellow, Monash University, 2011-2015
- Associate Professor (Academic Level D) at Monash University, since 2016
Research areas of interest:
- Development and application of cost-effective computational chemistry methods for studying condensed systems from organic ionic materials to molecular crystals.
- Prediction of thermodynamic and transport properties of condensed systems including melting points, lattice energies, conductivity and viscosity.
- Understanding solvation mechanisms of metal salts in organic ionic materials
- Development of solvation models for the prediction of solubility of organic and inorganic compounds in traditional molecular solvents and ionic materials.
- Studies of kinetics and thermodynamics of chemical reactions, including radical polymerisation and CO2 chemical absorption, in ionic media.
- Prediction of Redox Potentials of organic and inorganic compounds in ionic and traditional media.
- Control of free-radical polymerisaiton in ionic media
- Use of machine learning in drug design and prediciton of crystal structures
- Coding of developed quantum chemical methods in a program for massively parallel computers
Supervision interests
- Development of new computaitonal chemistry methods for studying condensed systems (liquids, moelcular solvents, electrolytes, ionic liquids, plastic crystals, molecular crystals);
- Application of large-scale calcualtions to studying solvation effects, chemical reactivity & thermodyanmic stability.
Monash teaching commitment
- CHM3911 Advanced Physical Chemistry Unit: Topics on Computational Chemistry and Thermodynamics
- Honours Module in Computational Chemistry
- Tutorials for CHM1011 and CHM2922
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Research area keywords
- Condensed Systems
- Molecular Crystals
- Quantum Chemistry
- Wavefunction-based methods
- Intermolecular interactions
- Physicochemical properties
- Lattice Energies
- Solvation
- Solubility
- Redox Potentials
- Kinetics of chemical reactions
- Radical polymerisation
- Ionic Materials
- Ionic Liquids
Network
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Discovery, design and synthesis of peptide-based ligands with enhanced binding affinity for plasma proteins using machine learning
Robinson, A., Pas, E., Patti, A. & Little, K.
1/04/22 → 14/12/24
Project: Research
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Shifting the trend in radical battery research
Pas, E., Karton, A., Oyaizu, K. & Yoshizawa-Fujita, M.
1/03/21 → 28/02/24
Project: Research
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ARC Training Centre for Green Chemistry in Manufacturing
Patti, A., Junkers, T., Raston, C. L., Barrow, C. J., Hapgood, K., Gates, W. P., Adcock, J. L., Sutti, A., Rajkhowa, R., Saito, K., Tabor, R., Hearn, M., Tanksale, A., Garnier, G., Franco, C., Tang, Y., Zhang, W., Heimann, K., Crawford, S., Height, M., Cock, B., Warner, J. C., Buckingham, E., King, B., Jayaratne, V., Scott, J., Bury, P., Chan, P. W. H., Robinson, A., Semple, J., Smullen, R., Ciampi, S., Sun, G., Chong, J., Miltenoff, J., Moreno , C., Innes, L., Aldrich, C., Lovelady, C., James, I., Phillips, D., Pham, H., Sacher, M., Woods, R., Francis, P., Pas, E., Wood, B., Sun, B., Blair, V., Sastry, M., Dowley, A., McCann, K. & Albijanic, B.
Infineum International Limited (United Kingdom), Plantworx Pty Ltd, Green Eco Technologies (Australia) PTY LTD , The Trustee for Steven Mantzaris Family Trust, CSL Behring (Australia), Bioworks Australia Pty Ltd (trading as Bioworks Australia), Australian Research Council (ARC), BOC Australia Pty Limited, Phytovision Pty Ltd, Beyond Benign
15/12/20 → 14/12/24
Project: Research
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EXESS: The Extreme-Scale Electronic Structure System (EXESS): Predicting the Chemistry of Nanomaterial Interfaces
Barca, G., Alexeev, Y., Gill, P., Gordon, M., Rendell, A., Pas, E. & Walsh, T.
1/06/21 → 31/12/22
Project: Research
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Influencing Molecular Dynamics Simulations of Ion-Exchange Membranes by Considering Comonomer Propagation
Mason, T. G., Freeman, B. D. & Izgorodina, E. I., 23 Jan 2023, In: Macromolecules. 56, 3, p. 1263–1277 15 p.Research output: Contribution to journal › Article › Research › peer-review
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Structural elucidation of polydopamine facilitated by ionic liquid solvation
Singh, A., Mason, T. G., Lu, Z., Hill, A. J., Pas, S. J., Teo, B. M., Freeman, B. D. & Izgorodina, E. I., 2023, (Accepted/In press) In: Physical Chemistry Chemical Physics. 11 p.Research output: Contribution to journal › Article › Research › peer-review
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A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids
Seeger, Z. L. & Izgorodina, E. I., 15 Jan 2022, In: Journal of Computational Chemistry. 43, 2, p. 106-120 15 p.Research output: Contribution to journal › Article › Research › peer-review
2 Citations (Scopus) -
Behavior of counterpoise correction in many-body molecular clusters of organic compounds: Hartree–Fock interaction energy perspective
Nguyen, A. L. P. & Izgorodina, E. I., 30 Mar 2022, In: Journal of Computational Chemistry. 43, 8, p. 568-576 9 p.Research output: Contribution to journal › Article › Research › peer-review
Open Access1 Citation (Scopus) -
Facile synthesis and structures of silver formamidinates and pyrazolates
Guo, Z., Wang, N., Blair, V. L., Izgorodina, E. I., Deacon, G. B. & Junk, P. C., 25 Feb 2022, In: Australian Journal of Chemistry. 75, 9, p. 558-565 8 p.Research output: Contribution to journal › Article › Research › peer-review
Open Access1 Citation (Scopus)
Prizes
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RACI Physical Chemistry Division Lectureship
Pas, Ekaterina (Recipient), 2011
Prize: National/international honour
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