Publications¶
2023¶
108. Low, K., M. L. Coote, and E. I. Izgorodina. ‘Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning’. Journal of Chemical Theory and Computation 19, no. 5 (2023): 1466–75. DOI: 10.1021/acs.jctc.2c00984.
107. Hashim, F. H., F. Yu, and E. I. Izgorodina. ‘Appropriate Clusterset Selection for the Prediction of Thermodynamic Properties of Liquid Water with QCE Theory’. Physical Chemistry Chemical Physics 25, no. 14 (2023): 9846–58. DOI: 10.1039/d2cp03712b.
106. Mason, T. G., B. D. Freeman, and E. I. Izgorodina. ‘Influencing Molecular Dynamics Simulations of Ion-Exchange Membranes by Considering Comonomer Propagation’. Macromolecules 56, no. 3 (2023): 1263–77. DOI: 10.1021/acs.macromol.2c01743.
105. Thomson, A. L., E. C. Gleeson, A. Belgi, W. R. Jackson, E. I. Izgorodina, and A. J. Robinson. ‘Negating Coordinative Cysteine and Methionine Residues during Metathesis of Unprotected Peptides’. Chemical Communications, 2023. DOI: 10.1039/d3cc01476b.
104. Singh, A., T. G. Mason, Z. Lu, A. J. Hill, S. J. Pas, B. M. Teo, B. D. Freeman, and E. I. Izgorodina. ‘Structural Elucidation of Polydopamine Facilitated by Ionic Liquid Solvation’. Physical Chemistry Chemical Physics, 2023. DOI: 10.1039/d2cp05439f.
2022¶
103. Singh, A., T. G. Mason, Z. Lu, B. M. Teo, B. D. Freeman, and E. I. Izgorodina. ‘Ionic Liquid Facilitated Solvent-Phase Polymerization of Ultrasmooth Coatings of Polycatecholamines’. *Macromolecular Chemistry and Physics*223, no. 24 (2022). DOI: 10.1002/macp.202200313.
102. ‘Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition’. Journal of Chemical Information and Modeling 62, no. 22 (2022): 5457–70. DOI: 10.1021/acs.jcim.2c01013.
101. Nguyen, A. L. P., and E. I. Izgorodina. ‘Behavior of Counterpoise Correction in Many-Body Molecular Clusters of Organic Compounds: Hartree–Fock Interaction Energy Perspective’. Journal of Computational Chemistry 43, no. 8 (2022): 568–76. DOI: 10.1002/jcc.26814.
100. ‘Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data’. Journal of Chemical Theory and Computation 18, no. 3 (2022): 1607–18. DOI: 10.1021/acs.jctc.1c01264.
99. Seeger, Z. L., and E. I. Izgorodina. ‘A DLPNO-CCSD(T) Benchmarking Study of Intermolecular Interactions of Ionic Liquids’. Journal of Computational Chemistry 43, no. 2 (2022): 106–20. DOI: 10.1002/jcc.26776.
98. Guo, Z., N. Wang, V. L. Blair, E. I. Izgorodina, G. B. Deacon, and P. C. Junk. ‘Facile Synthesis and Structures of Silver Formamidinates and Pyrazolates’. Australian Journal of Chemistry, 2022. DOI: 10.1071/CH21282.
97. Guo, Z., R. Huo, Y. Q. Tan, N. T. Flosbach, N. Wang, C. Leonhardt, A. Urbatsch, et al. ‘A New Twist on an Old Molecule: A Rotameric Isomer of Bis(Pentafluorophenyl)Mercury’. Journal of Coordination Chemistry 74, no. 17–20 (2022): 2947–58. DOI: 10.1080/00958972.2021.2002308.
2021¶
96. Kim, M., T. Gould, E. I. Izgorodina, D. Rocca, and S. Lebègue. ‘Establishing the Accuracy of Density Functional Approaches for the Description of Noncovalent Interactions in Ionic Liquids’. Physical Chemistry Chemical Physics 23, no. 45 (2021): 25558–64. DOI: 10.1039/d1cp03888e.
95. Belotti, M., X. Lyu, L. Xu, P. Halat, N. Darwish, D. S. Silvester, C. Goh, E. I. Izgorodina, M. L. Coote, and S. Ciampi. ‘Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers’. Journal of the American Chemical Society 143, no. 42 (2021): 17431–40. DOI: 10.1021/jacs.1c06385.
94. Wylie, L., K. Hakatayama-Sato, C. Go, K. Oyaizu, and E. I. Izgorodina. ‘Electrochemical Characterization and Thermodynamic Analysis of TEMPO Derivatives in Ionic Liquids’. Physical Chemistry Chemical Physics 23, no. 17 (2021): 10205–17. DOI: 10.1039/d0cp05350c.
93. A. L. P. Nguyen, T. G. Mason, B. D. Freedman, and E. I. Izgorodina, J. Comp. Chem., ‘Prediction of lattice energy of benzene crystals: A robust theoretical approach’ DOI: 10.1002/jcc.26452
92. L. Wylie, K. Hatakeyama-Sato, C. Go, K. Oyaizu, and E. I. Izgorodina., Phys. Chem. Chem. Phys., ‘Electrochemical characterization and thermodynamic analysis of TEMPO derivatives in ionic liquids’ DOI: 10.1039/d0cp05350c
2020¶
91. L. Wylie, T. Blesch, R. Freeman, K. Hatakeyama-Sato, K. Oyaizu, M. Yoshizawa-Fujita, and E. I. Izgorodina, ACS Sus. Chem. Eng.**, ‘Reversible Reduction of the TEMPO Radical: One Step Closer to an All-Organic Redox Flow Battery.’ DOI: 10.1021/acssuschemeng.0c05687
90. T. G. Mason, Z. Seeger, A. L. P. Nguyen, K. Fujita, and E. I. Izgorodina, J. Phys. Chem. B, ‘Predicting Entropic Effects of Water Mixing with Ionic Liquids Containing Anions of Strong Hydrogen Bonding Ability: Role of the Cation.’ DOI: 10.1021/acs.jpcb.0c07732
89. Z. Seeger, and E. I. Izgorodina, J. Comp. Chem. Theory, ‘A Systematic Study of DFT Performance for Geometry Optimisations of Ionic Liquid Clusters.’ DOI: 10.1021/acs.jctc.0c00549
88. K. Low, R. Kobayashi, and E. I. Izgorodina, J. Chem. Phys, ‘The Effect of Descriptor Choice in Machine Learning Models for Ionic Liquid Melting Point Prediction.’ DOI: 10.1063/5.0016289
87. L. Wylie, M. Flynn, V. L. Blair, P. C. Andrews, and E. I. Izgorodina, ACS Omega, ‘Isomers of Alkali Metal (Methylbenzyl) allylamides: A Theoretical Perspective.’ DOI: 10.1021/acsomega.0c00652
86. L. Xu, E. I. Izgorodina, and M. L. Coote, J. Am. Chem. Soc., ‘Ordered solvents and ionic liquids can be harnessed for electrostatic catalysis.’ DOI: 10.1021/jacs.0c05643
2019¶
85. K. Low, S. Y. S. Tan and E. I. Izgorodina, Front. Chem., ‘An Ab Initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids‘. DOI: 10.1063/5.0016289
84. E. S. H. Gwee, Z. L. Seeger, D. R. T Appadoo, B. R. Wood and E. I. Izgorodina, ACS Omega, ‘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?‘. DOI: 10.1021/acsomega.8b03455
83. L. Wylie, K. Oyaizu, A. Karton, M. Yoshizawa-Fujita and E. I. Izgorodina, SUPPLEMENTARY COVER, ACS Sust. Chem. Eng., ‘Towards Improved Performance of All- Organic Nitroxide Radical Batteries with Ionic Liquids: A Theoretical Perspective’, doi:10.1021/acssuschemeng.8b06393.
82. L. Wylie, Z. L. Seeger, A. N. Hancock, and E. I. Izgorodina, BACK COVER, Phys. Chem. Chem. Phys., 2019, ‘Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effect’, doi:10.1039/c8cp04854a.
81. K. Gunderson-Briggs, T. Ruether, M. Kar, C. Forsyth, E. I. Izgorodina, D. R. MacFarlane and T. Hollenkamp, Angew. Chem. Int. Ed., 2019, , ‘A New Imide Anion for Ionic Liquid and Battery Electrolyte Applications: Half Triflamide, Half Carbonate’, Angewandte Chemie International Edition, doi:10.1002/anie.201813091.
80. K.Kochan, H. Peng, E. S. H. Gwee, E. I. Izgorodina, V. Haritos, V and B. R. Wood, The Analyst, 2019, ‘Raman spectroscopy as a tool for tracking cyclopropane fatty acids in genetically engineered Saccharomyces cerevisiae’, doi:10.1039/c8an01477a.
79. R. P. Cox, S. Sandanayake, D. L. A. Scarborough, E. I. Izgorodina, S. J. Langford and T. Bell, New J. Chem., 2019, ‘Investigation of cation binding and sensing by new crown ether core substituted naphthalene diimide systems’, doi:10.1039/c8nj05666h
2018¶
78. N.Kyratzis, W. Cao, E. I. Izgorodina and D. R. Turner, CrystEngComm, 2018, ‘Structural changes in coordination polymers in response to small changes in steric bulk (H vs. Me): an experimental and theoretical study’, doi:10.1039/c8ce00744f.
77. T. M.McCoy, Ld. Campo, A. V. Sokolova, I. Grillo, E. I. Izgorodina and R. Tabor, Phys. Chem. Chem. Phys., 2018, ‘Bulk properties of aqueous graphene oxide and reduced graphene oxide with surfactants and polymers: adsorption and stability’, doi:10.1039/c8cp02738b.
76. K. Low, L. Wylie, D. L. A. Scarborough, and E. I. Izgorodina, Is it possible to control kinetic rates of radical polymerisation in ionic liquids? BACK COVER, Chem. Commun., 2018, 10.1039/C8CC02012D.
75. H. Hanabusa, E. I. Izgorodina, S. Suzuki, Y. Takeoka, M. Rikukawa, M. Yoshizawa-Fujita, Cellulose-dissolving protic ionic liquids as low cost catalysts for direct transesterification reactions of cellulose, Green Chem., 2018, 20 (6), 1412-1422.
74. Z. L. Seeger, R. Kobayashi, E. I. Izgorodina, Cluster approach to the prediction of thermodynamic and transport properties of ionic liquids, J. Chem. Phys., 2018, 148 (19), 193832.
73. J. E. Auckett, S. G. Duyker, E. I. Izgorodina, C. S. Hawes, D. R. Turner, S. R. Batten, V. K. Peterson, Anisotropic Thermal and Guest‐Induced Responses of an Ultramicroporous Framework with Rigid Linkers, Chem. Eur. J., 2018, 24 (19), 4774-4779.
72. M. A. Stevens, F. H. Hashim, E. S. H. Gwee, EI Izgorodina, R. E. Mulvey, V. L. Blair, Contrasting synergistic heterobimetallic (Na‐Mg) and homometallic (Na or Mg) bases in metallation reactions of dialkyl‐phenylphosphines and‐anilines: lateral vs ring selectivities, 2018, Chem. Eur. J.
71. R. R. Vernooij, T. Joshi, M. D. Horbury, B. Graham, E. I. Izgorodina, V. G. Stavros, P. J. Sadler, L. Spiccia, B. R. Wood, Spectroscopic Studies on Photoinduced Reactions of the Anticancer Prodrug, trans,trans,trans‐[Pt(N3)2(OH)2(py)2], FRONT COVER, Chem. Eur. J., 2018, 24 (22), 5790-5803.
70. K. Kochan, H. Peng, E. S. H. Gwee, E Izgorodina, V. Haritos, B. R. Wood, Raman spectroscopy as a tool for tracking cyclopropane fatty acids in genetically engineered Saccharomyces cerevisiae, 2018, Analyst.
2017¶
69. E. I. Izgorodina, Z. L. Seeger, D. L. A. Scarborough, S. Y. S. Tan, Quantum chemical methods for the prediction of energetic, physical, and spectroscopic properties of ionic liquids, Chem. Rev., 2017, 117(10), 6696-6754.
68. S. Tan, S. Barrera Acevedo, E. I. Izgorodina, Generalized spin-ratio scaled MP2 method for accurate prediction of intermolecular interactions for neutral and ionic species, J. Chem. Phys., 2017, 146 (6), 064108.
67. S. Chen, E. I. Izgorodina, Prediction of 1 H NMR chemical shifts for clusters of imidazolium-based ionic liquids, Phys. Chem. Chem. Phys., 2017, 19 (26), 17411-17425.
66. S. Y. S. Tan, L. Wylie, I. Begic, D. Tran, E. I. Izgorodina, Application of spin-ratio scaled MP2 for the prediction of intermolecular interactions in chemical systems, Phys. Chem. Chem. Phys., 2017, 19 (42), 28936-28942.
65. S. Chen, J. Ishii, S. Horiuchi, M. Yoshizawa-Fujita, E. I. Izgorodina, Difference in chemical bonding between lithium and sodium salts: influence of covalency on their solubility, Phys. Chem. Chem. Phys., 2017, 19 (26), 17366-17372.
64. R. Haputhanthri, R. Ojha, E. I. Izgorodina, S. X. Guo, G. B. Deacon, D. McNaughton, B. R. Wood, A spectroscopic investigation into the binding of novel platinum (IV) and platium (II) anticancer drugs with DNA, FRONT COVER, Vibrat. Spec., 2017, 92, 82-95.
63. P. Halat, Z. L. Seeger, S. Barrera Acevedo, E. I. Izgorodina, Trends in Two-and Three-Body Effects in Multiscale Clusters of Ionic Liquids, J. Phys. Chem. B, 2017, 121 (3), 577-588.
62. R. Puntharod, K. J. Haller, E. G. Robertson, E. S. H. Gwee, E. I. Izgorodina, …, An improved model for malaria pigment and β‐hematin: Fe(OEP)picrate, J. Raman Spec., 2017, 48 (9), 1148-1157.
2016¶
61. T. J. Simons, T. Verheyen, E. I. Izgorodina, R. Vijayaraghavan, S. Young, …, Mechanisms of low temperature capture and regeneration of CO2 using diamino protic ionic liquids, Phys. Chem. Chem. Phys., 2016, 18 (2), 1140-1149.
60. S. Y. S. Tan, E. I. Izgorodina, Comparison of the effective fragment potential method with symmetry-adapted perturbation theory in the calculation of intermolecular energies for ionic liquids, J. Chem. Theor. Comput., 2016, 12 (6), 2553-2568.
59. R. R. Vernooij, T. Joshi, E. Shaili, M. Kubeil, D. R. T. Appadoo, EI Izgorodina, …, Comprehensive Vibrational Spectroscopic Investigation of trans,trans,trans-[Pt(N3)2(OH)2(py)2], a Pt(IV) Diazido Anticancer Prodrug Candidate, Inorg. Chem, 2016, 55 (12), 5983-5992.
58. S. Maniam, S. Sandanayake, E. I. Izgorodina, S. J. Langford, Unusual products from oxidation of naphthalene diimides, Asian J. Org. Chem., 2016, 5 (4), 490-493.
2015¶
57. E. I. Izgorodina, J. L. Hodgson, D. C. Weis, S. J. Pas, D. R. MacFarlane, Physical Absorption Of CO2 in Protic and Aprotic Ionic Liquids: An Interaction Perspective, J. Phys. Chem. B, 2015, 119 (35), 11748-11759.
56. E Izgorodina, Protic ionic liquids: Effect of environment and solvent on proton transfer, Abstracts of Papers of the American Chemical Society, 2015, 250.
55. D. L. A. Scarborough, R. Kobayashi, C. D. Thompson, and E. I. Izgorodina, Active space and basis set effects in CASPT 2 models of the 1, 3‐butadiene‐ethene cycloaddition and the 1, 3‐butadiene dimerization, Int. Jour. Quantum Chem. 115 (15), 989-1001.
54. J. Rigby, S. Barrera Acevedo, and E. I. Izgorodina, Novel SCS-IL-MP2 and SOS-IL-MP2 methods for accurate energetics of large-scale ionic liquid clusters, J. Chem. Theory Comput. 2015, 11 (8), 3610-3616.
53. T. J. Hadlington, B. Schwarze, E. I. Izgorodina, and C. Jones, Two-coordinate hydrido-germylenes, Chem. Commun. 2015, (31), 6854-6857.
2014¶
52. J. Rigby and E. I. Izgorodina, New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems, J. Chem. Theory Comput., 2014, 10, 3111–3122. (Download paper here)
51. S. Maniam, H. F. Higginbotham, S. X. Guo, T. D. M. Bell, E. I. Izgorodina and S. J. Langford, A Redox Switchable Dihydrobenzo[b] pyrazine Push-Pull System, Asian J. Chem., 2014, 3, 619-623.(Download paper here)
50. A. S. R. Chesman, J. L. Hodgson, E. I. Izgorodina, A. Urbatsch, D. R. Turner, G. B. Deacon, S. R. Batten, Anion–Anion Interactions in the Crystal Packing of Functionalized Methanide Anions: An Experimental and Computational Study, Cryst. Growth. Des., 2014, 14, 1922–1932, (Download paper here)
49. 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, COVER ARTICLE, Phys. Chem. Chem. Phys. 2014, 16, 7209 – 7221. (I. F.= 3.573). (Download paper here)
2013¶
48. 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) (Download paper here)
47. 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. (Download paper here)
46. 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. (Download paper here)
45. 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) (Download paper here)
44. 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) (Download paper here)
2012¶
43. 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). (Download paper here)
42. 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). (Download paper here)
41. 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) (Download paper here)
40. E. I. Izgorodina, J. Rigby and D. R MacFarlane, Large-scale ab initio calculations of archetypical ionic liquids, Chem. Commun., Special issue “Emerging Investigators 2012”, 2012, 48, 1493-1495 (I.F. = 5.504) (Download paper here)
39. 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. (Download paper here)
2011¶
38. 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. (Download paper here)
37. 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) (Download paper here)
36. E. I. Izgorodina, D. R. MacFarlane, Nature of hydrogen bonding in charged hydrogen-bonded complexes and imidazolium-based ionic liquids, J P**hys. C**hem. B**, 2011, 115, 14659–14667. (I.F. = 3.471) (Download paper here)
35. 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, J Phys. Chem. B, 2011, 115, 14688–14697. (I.F. = 3.471) (Download paper here)
34. 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, 2011, 13, 88-92. (I.F.=4.183) (Download paper here)
2010¶
33. 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. (Download paper here)
32. 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) (Download paper here)
31. 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) (Download paper here)
2009¶
30. E. I. Izgorodina, U. L. Bernard, P. M. Dean. J. M. Pringle and D. R. MacFarlane, The Madelung constant of organic salts, Crest. Crowth. Des., 2009, 9 (11), 4834–4839 (I. F. = 4.162) (Download paper here)
29. 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) (Download paper here)
28. 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) (Download paper here)
27. 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) (Download paper here)
26. 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) (Download paper here)
25. 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) (Download paper here)
2008¶
24. 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) (Download paper here)
23. 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) (Download paper here)
22. 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) (Download paper here)
21. 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) (Download paper here)
2007¶
20. 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) (Download paper here)
19. 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) (Download paper here)
18. 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) (Download paper here)
17. 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) (Download paper here)
16. 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) (Download paper here)
15. 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) (Download paper here)
2006¶
14. 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) (Download paper here)
13. 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) (Download paper here)
12. 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) (Download paper here)
11. 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. (Download paper here)
10. 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) (Download paper here)
9. 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) (Download paper here)
8. 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) (Download paper here)
7. 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) (Download paper here)
6. 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) (Download paper here)
2005¶
5. 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) (Download paper here)
2004 and earlier¶
4. 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) (Download paper here)
3. 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).
2. 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).
1. 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.