Ekaterina Pas

Assoc Professor

Accepting PhD Students

20002019
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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 adn Thermodynamics
  • Honours Module in Computational Chemistry
  • Tutorials for CHM1011 and CHM2922

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

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Projects 2008 2018

Research Output 2000 2019

A Hybrid Anion for Ionic Liquid and Battery Electrolyte Applications: Half Triflamide, Half Carbonate

Gunderson-Briggs, K. E., Rüther, T., Best, A. S., Kar, M., Forsyth, C., Izgorodiana, E. I., MacFarlane, D. R. & Hollenkamp, A. F., 22 Mar 2019, In : Angewandte Chemie - International Edition. 58, 13, p. 4390-4394 5 p.

Research output: Contribution to journalArticleResearchpeer-review

An ab initio study of the structure and energetics of hydrogen bonding in ionic liquids

Low, K., Tan, S. Y. S. & Izgorodina, E. I., 1 Jan 2019, In : Frontiers in Chemistry. 7, APR, p. 1-16 16 p., 208.

Research output: Contribution to journalArticleResearchpeer-review

Open Access

Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effect

Wylie, L., Seeger, Z. L., Hancock, A. & Pas, K., 1 Jan 2019, In : Physical Chemistry Chemical Physics. 21, 6, p. 2882-2888 7 p.

Research output: Contribution to journalArticleResearchpeer-review

Influence of DFT functionals and solvation models on the prediction of far-Infrared spectra of Pt-based anticancer drugs: why do different complexes require different levels of theory?

Gwee, E. S. H., Seeger, Z. L., Appadoo, D. R. T., Wood, B. R. & Izgorodina, E. I., Mar 2019, In : ACS Omega. 4, 3, p. 5254-5269 16 p.

Research output: Contribution to journalArticleResearchpeer-review

Investigation of cation binding and sensing by new crown ether core substituted naphthalene diimide systems

Cox, R. P., Sandanayake, S., Scarborough, D. L. A., Izgorodina, E. I., Langford, S. J. & Bell, T. D. M., 28 Jan 2019, In : New Journal of Chemistry. 43, 4, p. 2011-2018 8 p.

Research output: Contribution to journalArticleResearchpeer-review

Prizes

RACI Physical Chemistry Division Lectureship

Ekaterina Pas (Recipient), 2011

Prize: National/international honour

Visiting Scholar Award

Ekaterina Pas (Recipient), 2015

Prize: National/international honour

Visiting Scholar Award

Ekaterina Pas (Recipient), 2016

Prize: National/international honour