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Associate Professor Ekaterina (Katya) Pas (née Izgorodina)

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Dr Ekaterina (Katya) Pas

Associate Professor
PhD (Münster), MSc (Theoretical chemistry), BSc (Chemistry)

Room: 124, 17 Rainforest Walk, Clayton
Phone: +61 3 9905 8639
Fax: +61 3 9905 4597


Email: Katya.Pas@monash.edu
Website: Monash Computational Chemistry Group

Professional Profile

  • 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), Monash University, 2011-2015

Awards

  • ARC Future Fellowship, 2012-
  • Faculty of Science Equipment Grant for Junior Academics, 2012
  • RACI Physical Chemistry Division Lectureship, 2011
  • 2011 Selected to represent the Faculty of Science and the School of Chemistry at the 2011 Australian Academy of Science, Science at the Shine Dome.
  • 2010 Faculty of Science Commendation Award for Excellence in Research in Early Career Researchers
  • ARC Discovery Project, 2010-
  • ARC Australian Postdoctoral Fellowship, 2008-2012
  • Early career research grant, Faculty of Science, Monash University, 2009
  • Visiting Scientist Fellowship at the Institute for Process Engineering, Chinese Academy of Sciences, Beijing, 2015

Teaching commitments

  • CHM3911 Advanced Physical Chemistry: Principles of computational (quantum) chemistry, thermodynamics and kinetics
  • CHM4201 Honours course on Computational Chemistry

Research interests

We are interested in studying ionic liquids from first principles. Ab initio-based methods are used to  provide fundamental understanding of molecular, thermodynamic and transport  properties of ionic liquids with the view to designing novel ionic liquids with  task-specific properties. Ionic liquids of low melting point, low viscosity,  high conductivity and high electrochemical stability are of particular interest  as they can potentially replace traditional electrolytes/solvents in Li-metal  batteries, PEM fuel cells and solar cells.

In our research we use the Fragment Molecular Orbital (FMO) Approach in combination with the MP2 level of theory to systematically study the energetics and structure of liquid electrolytes, including ionic liquids. The idea behind the FMO approach lies in dividing a large molecular system into smaller fragments, which can be treated individually at a high level of ab initio (AI) theory. For ionic liquids the FMO approach is particularly attractive as each ion can already be treated as an individual fragment. The split of a large-sized ionic/molecular cluster into individually treated ions/molecules makes the ab initio calculation massively parallel and results in significantly improved computational time without any sacrifice in accuracy. The FMO appraoch allows us to regularly perform large-scale energy and geometry optimisation calculations of ionic clusters consisting of multiple ion pairs.

Description: toc-pic.tif

We are currently combining the FMO-MP2 method with the molecular dynamics (MD) formulation to perform AIMD simulations of multiple-ion/molecule clusters consisting of a) ionic liquids and 2) mixtures of ionic liquids and traditional molecular solvents used as electrolytes in electrochemical devices. Our next goal is to perform AIMD simulations with periodic boundary conditions, thus allowing for the accurate prediction of transport properties of liquid electrolytes.

We are also interested in further developing the FMO approach to understand 1) electron transfer in metal ions and redox couples in liquid electrolytes and 2) proton transfer in proton conducting electrolytes. Two PhD Scholarships are available in this area. Please contact me at katya.pas@monash.edu if you are interested.

You can find more detail about the FMO approach and other theoretical/computational approaches to studying ionic materials in the following publications:

E. I. Izgorodina, Towards large-scale, fully ab initio calculations of ionic liquids, 2011, invited Perspective Article, Phys. Chem. Chem. Phys., 2011, 13, 4189-4207.
E. I. Izgorodina, J. Rigby and D. R MacFarlane, Large-scale ab initio calculations of archetypical ionic liquids, Chem. Commun., part of special issue “Emerging Investigators 2012”,  2012, 48, 1493-1495.

Publications

citations graph

Book Chapters:

  • E. I. Izgorodina, Theoretical approaches to Ionic Liquids: From Past to Future Directions, in Ionic Liquids Further UnCOILed, Ed. K. R. Seddon, R. Rogers, N. Plechkova, 2012, WILEY.
  • M. L. Coote, E. H. Krenske and E. I. Izgorodina, Quantum-Chemical Studies of RAFT Polymerization: Methodology, Structure-Reactivity Correlations and Kinetic Implications, in Handbook of RAFT polymerization, ed. Ch. Barner-Kowollik, 2007.
  • E. H. Krenske, E. I. Izgorodina and M. L. Coote, An Ab Initio Guide to Structure-Reactivity trends in Reversible Addition-Fragmentation Chain Transfer (RAFT) Polymerisation, Progress in Controlled/Living Radical Polymerisation, ed. Krzysztof Matyjaczewski, American Chemical Society, 2006.

Journal Articles:

  • E. I. Izgorodina, D. Golze, R. Maganti, V. Armel, M. Taige, T. J. Schubert and D. R. MacFarlane, Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids, Phys. Chem. Chem. Phys. 2014, 16, 7209–7221. (I.F.= 3.573)
  • R. Vijayraghavanm S. J. Pas, E. I. Izgorodina and D. R. MacFarlane, Diamino protic ionic liquids for CO2 capture, Phys. Chem. Chem. Phys. 2013, 15, 19994–19999. (I.F.= 3.573)
  • G. Bonnard, A.-L. Barres, Y. Danten, D. G. Allis, O. Mentre, D. Tomerini, C. Gatti, E. I. Izgorodina, P. Poizot, C. Frayret, Experimental and theoretical studies of tetramethoxy-p-benzoquinone: infrared spectra, structural and lithium insertion properties, RSC Advances, 2013, 3, 19081–19096.
  • S. Chen, R. Vijayraghavan, D. R. MacFarlane and E. I. Izgorodina, Ab initio Prediction of Proton NMR Chemical Shifts in Imidazolium Ionic Liquids, J. Phys. Chem. B, 2013, 117, 3186–3197.
  • S. Zahn, D. R. MacFarlane and E. I. Izgorodina, Assessment of Kohn-Sham density functional theory and MØller-Plesset perturbation theory for ionic liquids, Phys. Chem. Chem. Phys. 2013, 15, 13664–13675. (I.F.= 3.573)
  • J. Rigby and E. I. Izgorodina, Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids, Phys. Chem. Chem. Phys. 2013, 15, 1632–1646. (I.F.= 3.573)
  • P. Johnston, E. I Izgorodina and K. Saito, The interplay between hydrogen bonding and π-π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications to the photo-chemical [2π+ 2π]-cycloaddition of thyminyl compounds, Photochem. Photobiol. Sci., 2012, 1938–1951. (I.F. = 2.584).
  • A. Izgorodin, E. I. Izgorodina and D. R. MacFarlane, Low overpotential water oxidation to hydrogen peroxide on a MnOx catalyst, Energy Environ. Sci., 2012, 5, 9496–9501. (I.F. = 9.610).
  • C. Frayret, E. I Izgorodina, D. R MacFarlane, A. Villesuzanne, A.-L. Barrès, O. Politano, D. Rebeix and P. Poizot, Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory, Phys. Chem. Chem. Phys. 2012, 28, 11398–11412. (I.F. = 4.116)
  • E. I. Izgorodina, J. Rigby and D. R MacFarlane, Large-scale ab initio calculations of archetypical ionic liquids, Chem. Commun., part of special issue “Emerging Investigators 2012”,  2012, 48, 1493–1495 (I.F. = 5.504)
  • J. Stoimenovski, P. M. Dean, E. I Izgorodina, D. R. MacFarlane, Protic pharmaceutical ionic liquids and solids: Aspects of Protonics, Faraday Disc., 2012, 154, 335–352.
  • E. I. Izgorodina, D. R. MacFarlane, Nature of hydrogen bonding in charged hydrogen-bonded complexes and imidazolium-based ionic liquids, J.Phys. Chem. B, 2011, 115, 14659–14667. (I.F. = 3.471)
  • E. I. Izgorodina, R. Maganti, V. Armel, P. M. Dean, J. M. Pringle, K. R. Seddon and D. R. MacFarlane, Understanding the effect of the C-2 proton in promoting low viscosities and high conductivities in imidazolium-based ionic liquids: Part I. Weakly coordinating anions, JPhys. Chem. B, 2011, 115, 14688–14697. (I.F. = 3.471)
  • E. I. Izgorodina, Towards large-scale, fully ab initio calculations of ionic liquids, 2011, invited Perspective Article, Phys. Chem. Chem. Phys., 2011, 13, 4189-4207. (I.F. = 4.116). Invited perspective article. The most read paper in February 2011.
  • E. I. Izgorodina, A. S. R. Chesman, D. R. Turner, G. Deacon and S. R. Batten, Theoretical and experimental insights into the mechanism of the nucleophilic addition of water and methanol to dicyanonitrosomethanide, J. Phys. Chem. B, 2011, 114 (49), 16517–16527. (I.F. = 3.471)
  • G. B. Deacon, C. M. Forsyth, G. Meyer, P. C. Junk, E. I. Izgorodina, T. Ness and I. Patenberg, A supramolecular twist to the structures of Bis(polyfluorophenyl)mercurials, CrystEngComm, 13, 88-92. (I.F.=4.183).
  • U. L. Bernard, E. I. Izgorodina and D. R. MacFarlane, New Insights into the Relationship between Ion-Pair Binding Energy and Thermodynamic and Transport Properties of Ionic Liquids, J. Phys. Chem. C, 2010, 114, 20472–20478. (I.F. = 4.224) Special “Mark Ratner Festschrift” issue.
  • J. Stoimenovski, E. I Izgorodina, D. R. MacFarlane, Ionicity and Proton Transfer in Protic Ionic Liquids, Phys. Chem. Chem. Phys., 2010, 12, 10341-10347. (I.F. = 4.116)
  • C. Y. Lin, E. I. Izgorodina and M. L. Coote, First Principles Prediction of The Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet?, Macromol., 2010, 43 (1), 553–560 (I.F. = 4.539).
  • E. I. Izgorodina, U. L. Bernard, P. M. Dean. J. M. Pringle and D. R. MacFarlane, The Madelung constant of organic salts, Cryst. Crowth. Des., 2009, 9 (11), 4834–4839 (I.F. = 4.162).
  • E. I. Izgorodina, U. L. Bernard and D. R. MacFarlane, Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods? J. Phys. Chem. A, 2009, 113, 7064-7072 (I.F. = 2.899).
  • D. R. MacFarlane, M. Forsyth, E. I. Izgorodina, A. Abbot, G. Annat and K. J. Fraser, On the Concept of Ionicity in Ionic Liquids, Phys. Chem. Chem. Phys., 2009, 11, 4962-4967 (I.F. = 4.116).
  • D. R. B. Brittain, C. Y. Lin, Andrew T. B. Gilbert, E. I. Izgorodina, P. M. W. Gill and M. L. Coote, The role of exchange in systematic DFT errors for some organic reactions, Phys. Chem. Chem. Phys., 2009, 11, 1138-1142 (I.F. = 4.116).
  • E. I. Izgorodina, M. Forsyth and D. R. MacFarlane, On the components of dielectric constants of ionic liquids: in search of ionic polarization, Phys. Chem. Chem. Phys., 2009, 11, 2452–2458 (I.F. = 4.116).
  • N. Rocher, E. I. Izgorodina, M. Forsyth, D. R. MacFarlane, M. Horne, T. Rodopoulos, and F. Endres, Aluminium Speciation in 1-Butyl-1-Methylpyrrolidinium Bis(trifluoro-methylsulfonyl)amide/AlCl3 Mixtures, Chem. Eur. J., 2009, 15, 3435-3447 (I.F. = 5.382).
  • G. B. Deacon, C. M. Forsyth, P. C. Junk, T. J. Ness, E. I. Izgorodina, J. Baldamus, G. Meyer, I. Pantenburg, J. Hitzbleck, and K. Ruhlandt-Senge, The Supramolecular  Architecture of Arene Complexes of Bis(polyfluorophenyl)mercurials, Eur. J. Inorg. Chem., 2008, 4770-4780 (I.F. = 2.941).
  • C. Y. Lin; E. I. Izgorodina and M. L. Coote, How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations? J. Phys. Chem. A., 2008, 112, 1956-1964 (I.F. = 2.899).
  • K. Johansson, E. I. Izgorodina, M. Forsyth, D. R. MacFarlane and K. R. Seddon, Protic ionic liquids based on the dimeric and oligomeric anions: [(AcO)xHx-1]-, Phys. Chem. Chem. Phys., 2008, 10, 2972-2978 (I.F. = 4.116).
  • R. Byrne, K. J. Fraser, E. I. Izgorodina, D. R. MacFarlane, M. Forsyth and D. Diamond, Photo- and Thermochromism of Benzospiropyran In Ionic Liquids Containing The Tf2N Anion, Phys. Chem. Chem. Phys., 2008, 10, 5919-5924 (I.F. = 4.116).
  • A. S. R. Chesman, D. R. Turner, E. I. Izgorodina, D. R. MacFarlane, S. R. Batten and G. B. Deacon, Homoleptic 12-Coordinate Lanthnoids with m2-Nitroso Ligands, Dalton Trans., 2007, 1371-1373 (I.F. = 4.081).
  • E. I. Izgorodina, L. Lin and M. L. Coote. Energy-Directed Tree Search: An Efficient Systematic Algorithm for Finding the Lowest Energy Conformation of Oligomeric Molecules, Phys. Chem. Chem. Phys., 2007, 9, 2507-2516 (I.F. = 4.116).
  • D. R. MacFarlane, M. Forsyth, P. C. Howlett, J. M. Pringle, J. Sun, G. Annat and E. I. Izgorodina. Ionic Liquids In Electrochemical Devices And Processes – Managing Interfacial Electrochemistry, Acc. of Chem. Res., 2007, 40, 1165-1173 (I.F. = 18.203).
  • E. I. Izgorodina, D. R. B. Brittain, J. L. Hodgson, E. H. Krenske, C. Y. Lin, M. Namazian and M. L. Coote. Should Contemporary DFT Theory Methods Be Used To Study The Thermodynamics Of Radical Reactions? J. Phys. Chem. A., 2007, 111, 10754-10768 (I.F. = 2.899). Selected as "Hot Paper" (defined by Thomson Scientific Essential Science Indicators);
  • K. J. Fraser, E. I. Izgorodina, J. L. Scott and D. R. MacFarlane, Liquid Ion Pairs (LIPs): ionic liquids that exhibit poor ion mobility, cover article, Chem. Commun., 2007, 37,3817-3819, (I.F. = 5.504).
  • E. I. Izgorodina, M. Forsyth and D. R. MacFarlane. Towards better understanding of “delocalised charge” in ionic liquid anions, Aust. J. Chem., 2007, 60, 15-20 (I.F. = 2.405).
  • P. C. Howlett, E. I. Izgorodina, D. R. MacFarlane and M. Forsyth. Electrochemistry at negative potentials in bis(trifluoromethanesulfonyl)amide Ionic Liquids , Z. Phys. Chem., 2006, 220, 1483-1498 (I.F. = 1.037).
  • E. I. Izgorodina and M. L. Coote. Is the addition-fragmentation step of the RAFT polymerization process chain length dependent? Macromol. Theory Simul., cover article, 2006, 15, 394-403 (I.F. = 1.683).
  • M. L. Coote, E. I. Izgorodina, G. Cavigliasso, M. Roth, M. Busch and C. Barner-Kowollik. Addition-Fragmentation Kinetics of Fluorodithioformates (F-RAFT) in Styrene and Vinyl Acetate Polymerization — An Ab Initio Investigation, Macromol., 2006, 39, 4585-4591 (I.F. = 4.539).
  • E. I. Izgorodina and M. L. Coote, Reliable Low-Cost Theoretical Procedures for Studying Addition-Fragmentation in RAFT Polymerisation, J. Phys. Chem. A, 2006, 110, 2486-2492 (I.F. = 2.899). Was among the most-cited papers published in 2006.
  • A. Ah Toy, H. Chaffey-Millar, T. P. Davis, M. H. Stenzel, E. I. Izgorodina, Michelle L. Coote and C. Barner-Kowollik, Thioketone Spin Traps as Mediating Agents for Free Radical Polymerization Processes, Chem. Commun., cover article, 2006, 8, 835-837 (I.F. = 5.504).
  • M. L. Coote, E. Krenske and E. I. Izgorodina, Computational Studies of RAFT Polymerization — Mechanistic Insights and Practical Applications, feature article, Macromol. Rapid Commun., 2006, 27, 473-497 (I.F. = 4.263).
  • M. L. Coote, E. I. Izgorodina, E. H. Krenske, M. Busch and C. Barner-Kowollik. Quantum Chemical Mapping of Initialization Processes in RAFT Polymerization. Macromol. Rapid Commun., 2006, 27, 1015-1022 (I.F. = 4.263).
  • H. Chaffey-Millar, E. I. Izgorodina, C. Barner-Kowollik and M. L. Coote. Radical Addition to Thioketones: Computer-aided Design of Spin Traps For Controlling Free-Radical Polymerization, J. Chem. Theory Comput., 2006, 2, 1632-1645 (I.F. = 4.804).
  • E. I. Izgorodina and M. L. Coote, “Accurate Ab Initio Prediction of Propagation Rate Coefficients in Free-Radical Polymerization: Acrylonitrile and Vinyl Chloride”, Chem. Phys., 2006, 324, 96-110 (I.F. = 2.277).
  • E. I. Izgorodina, M. L. Coote and L. Radom, Trends in R–X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A Surprising Shortcoming of DFT, J. Phys. Chem. A, 2005, 109, 7558-7566 (I.F. = 2.899).
  • E. I. Izgorodina and S. Grimme. Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods. Chem. Phys. Lett., 2004, 305, 223-230 (I.F. = 2.169).
  • R. J. Buenker, H.-P. Liebermann, D. B. Kokh, E. I. Izgorodina, J. L. Whitten, Configuration interaction study of the excited states of CO absorbed on a Pt97 cluster, Chem. Phys., 2003, 29, 115-124 (I.F. = 2.017).
  • R. J. Buenker, J. L. Whitten, E. I. Izgorodina, H.-P. Liebermann, D. B. Kokh Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems, J. Comput. Chem., 2002, 23, 943-949 (I.F. = 4.050).
  • V. G. Solomonik, E. I. Izgorodina, and T. P. Pogrebnaya. Regularities in molecular geometries, force fields, and vibrational spectra of the titanium subgroup tetrahalides MX4 (M= Ti, Zr, Hf; X = F, Cl, Br, I): a non-empirical CISD+Q study, Russian Journal of Physical Chemistry, Special Edition in English, 2000, 74, S237-244.

Invited talks:

  • 2nd Australasian symposium on ionic liquids, Monash University, Australia, May 2006. “Theoretical studies of charge distribution in ionic liquids forming ions: ab initio versus Density Functional Theory”.
  • 10th International Symposium on Polymer Electrolytes, Iguassu Falls, Brazil, October 2006. “Zwitterion effect on conductive ability of Li-based electrolyte systems”.
  • 3rd Australasian symposium on Ionic Liquids, Monash University, Australia, May 2008. “Ab initio calculations of Ion Pairs and Complex Ion Binding Energies”.
  • 3rd International Congress on Ionic Liquids, Cairns, Australia, June 2009. “Towards Large-Scale Simulations of Ionic Liquids”.
  • 6th International Discussion Meeting on Relaxations in Complex Systems, Rome, Italy, September 2009. “Components of dielectric constants in ionic liquids”.
  • 239th ACS Spring National Meeting in San Francisco, USA, March 2010. “Large scale ab initio calculations of ionic liquids: correlations with transport properties”.
  • BioPhysChem 2011, a joint meeting of the RACI Physical Chemistry Division and the Australian Society for Biophysics, Wollongong, December 2011, “What can we learn from large-scale ab initio calculations of ionic liquids?”
  • 243rd ACS Spring National Meeting in San Diego, USA, March 2012. “Large-scale ab initio calculations of archetypical ionic liquids using the Fragment Molecular Orbital approach”.
  • M^4: The Melbourne Meeting of Molecular Modellers & 3rd Melbourne meeting of the Association of Molecular modellers of Australasia (AMMA), Melbourne, September 2012, “Large-scale calculations of ionic liquids using the FMO approach”.
  • 5th International Congress on Ionic Liquids (COIL-5), Pre-Symposium on Modelling and Structure of Ionic Liquids, Portugal, April 2013, “Towards large-scale ab initio calculations of ionic liquids: Many-body effects and Charge transfer”.
  • CECAM (Centre Européen de Calcul Atomique et Moléculaire) workshop on “Multiscale modelling of ionic liquids: from quantum methods to coarse-grained models”, Lausanne, Switzerland, June 2014.
  • MM2014, bi-annual conference held under the auspices of the Association of Molecular Modellers of Australasia (AMMA), the Asia/Pacific Chapter of the international Molecular Graphics and Modelling Society (MGMS), South-East Queensland, July-August 2014.
  • Keynote Lecture, APCIL-4/ASIL-6 (4th Asia-Pacific Conference on Ionic liquids and Green Processes and 6th Australasian Symposium on Ionic Liquids), Sydney, September-October 2014.

Group members

Current group members:

  • Dr Santiago Barrera Acevedo, Research Fellow
  • David Scarborough, PhD student with Dr Chris Thompson, Analysis of organic reaction and fragmentation mechanisms using mass spectrometry and computational chemistry
  • Jason Rigby, PhD student, Fully ab initio, large-scale calculations of ionic liquids
  • Su Chen, PhD student, NMR spectra prediction of common imidazolium-based ionic liquids
  • Samuel Tan, PhD student, Induction and Charge Transfer in Ionic Liquids
  • Alex Kheridakis, Masters student with Dr Toby Bell, Photophysics of SANDIs: an experimental and theoretical study
  • Scott Young, Honours student

Past group members:

  • Uditha Bernard with Prof. Doug MacFarlane, Honours 2008, Intermolecular Interactions and their Relationship to Physical Properties of Ionic Liquids
  • Rebecca Abramson with Profs. Glen Deacon and Peter Junk, Honours, 2008, Lanthanoid Carboxylates as Green Corrosion Inhibitors: A Theoretical Investigation
  • Christopher Hendon with Prof. Doug MacFarlane, Honours 2010, Understanding the extent of proton transfer in protic ionic liquids
  • Dorothea Golze, exchange Master’s student from Leipzig University, 201,
  • Anna Gebhardt and Martina Lichtnecker, exchange students from Munich University, 2011
  • Dr Stefan Zahn, Research Fellow 2011-2012
  • Henry Auer, exchange Master’s student from Leipzig University, 2012
  • Dr Jennifer Hodgson, Research Fellow 2012-2013
  • Radha Maganti, PhD student 2010-2013