Pas, Katya - Monash University - School of Chemistry

研究领域

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.

近期论文

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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.