| Year |
Citation |
Score |
| 2023 |
Singh A, Mason TG, Lu Z, Hill AJ, Pas SJ, Teo BM, Freeman BD, Izgorodina EI. Structural elucidation of polydopamine facilitated by ionic liquid solvation. Physical Chemistry Chemical Physics : Pccp. PMID 36806848 DOI: 10.1039/d2cp05439f |
0.416 |
|
| 2023 |
Low K, Coote ML, Izgorodina EI. Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning. Journal of Chemical Theory and Computation. 19: 1466-1475. PMID 36787280 DOI: 10.1021/acs.jctc.2c00984 |
0.498 |
|
| 2022 |
Low K, Coote ML, Izgorodina EI. Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition. Journal of Chemical Information and Modeling. PMID 36317829 DOI: 10.1021/acs.jcim.2c01013 |
0.505 |
|
| 2022 |
Low K, Coote ML, Izgorodina EI. 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: 1607-1618. PMID 35175045 DOI: 10.1021/acs.jctc.1c01264 |
0.49 |
|
| 2021 |
Seeger ZL, Izgorodina EI. A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids. Journal of Computational Chemistry. PMID 34687062 DOI: 10.1002/jcc.26776 |
0.301 |
|
| 2021 |
Belotti M, Lyu X, Xu L, Halat P, Darwish N, Silvester DS, Goh C, Izgorodina EI, Coote ML, Ciampi S. Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers. Journal of the American Chemical Society. PMID 34657417 DOI: 10.1021/jacs.1c06385 |
0.672 |
|
| 2020 |
Low K, Kobayashi R, Izgorodina EI. The effect of descriptor choice in machine learning models for ionic liquid melting point prediction. The Journal of Chemical Physics. 153: 104101. PMID 32933305 DOI: 10.1063/5.0016289 |
0.313 |
|
| 2020 |
Xu L, Izgorodina EI, Coote ML. Ordered Solvents and Ionic Liquids Can be Harnessed for Electrostatic Catalysis. Journal of the American Chemical Society. PMID 32610899 DOI: 10.1021/Jacs.0C05643 |
0.676 |
|
| 2018 |
Wylie L, Seeger ZL, Hancock AN, Izgorodina EI. Increased stability of nitroxide radicals in ionic liquids: more than a viscosity effect. Physical Chemistry Chemical Physics : Pccp. PMID 30334552 DOI: 10.1039/c8cp04854a |
0.323 |
|
| 2018 |
Seeger ZL, Kobayashi R, Izgorodina EI. Cluster approach to the prediction of thermodynamic and transport properties of ionic liquids. The Journal of Chemical Physics. 148: 193832. PMID 30307174 DOI: 10.1063/1.5009791 |
0.308 |
|
| 2016 |
Tan SY, Izgorodina EI. Comparison of the Effective Fragment Potential Method with Symmetry-Adapted Perturbation Theory in the Calculation of the Intermolecular Energies for Ionic Liquids. Journal of Chemical Theory and Computation. PMID 27116302 DOI: 10.1021/acs.jctc.6b00141 |
0.347 |
|
| 2015 |
Simons TJ, Verheyen T, Izgorodina EI, Vijayaraghavan R, Young S, Pearson AK, Pas SJ, MacFarlane DR. Mechanisms of low temperature capture and regeneration of CO2 using diamino protic ionic liquids. Physical Chemistry Chemical Physics : Pccp. PMID 26660453 DOI: 10.1039/C5Cp05200A |
0.385 |
|
| 2015 |
Rigby J, Barrera Acevedo S, Izgorodina EI. Novel SCS-IL-MP2 and SOS-IL-MP2 Methods for Accurate Energetics of Large-Scale Ionic Liquid Clusters. Journal of Chemical Theory and Computation. 11: 3610-6. PMID 26574444 DOI: 10.1021/Acs.Jctc.5B00551 |
0.769 |
|
| 2015 |
Izgorodina EI, Hodgson JL, Weis DC, Pas SJ, MacFarlane DR. Physical Absorption Of CO2 in Protic and Aprotic Ionic Liquids: An Interaction Perspective. The Journal of Physical Chemistry. B. 119: 11748-59. PMID 26267781 DOI: 10.1021/Acs.Jpcb.5B05115 |
0.689 |
|
| 2014 |
Rigby J, Izgorodina EI. New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems. Journal of Chemical Theory and Computation. 10: 3111-22. PMID 26588282 DOI: 10.1021/Ct500309X |
0.763 |
|
| 2014 |
Izgorodina EI, Golze D, Maganti R, Armel V, Taige M, Schubert TJ, MacFarlane DR. Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids. Physical Chemistry Chemical Physics : Pccp. 16: 7209-21. PMID 24113510 DOI: 10.1039/C3Cp53035C |
0.514 |
|
| 2014 |
Chesman ASR, Hodgson JL, Izgorodina EI, Urbatsch A, Turner DR, Deacon GB, Batten SR. Anion-anion interactions in the crystal packing of functionalized methanide anions: An experimental and computational study Crystal Growth and Design. 14: 1922-1932. DOI: 10.1021/Cg500051M |
0.568 |
|
| 2013 |
Vijayraghavan R, Pas SJ, Izgorodina EI, MacFarlane DR. Diamino protic ionic liquids for CO2 capture. Physical Chemistry Chemical Physics : Pccp. 15: 19994-9. PMID 24162803 DOI: 10.1039/C3Cp54082K |
0.381 |
|
| 2013 |
Zahn S, MacFarlane DR, Izgorodina EI. Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids. Physical Chemistry Chemical Physics : Pccp. 15: 13664-75. PMID 23838824 DOI: 10.1039/C3Cp51682B |
0.489 |
|
| 2013 |
Chen S, Vijayaraghavan R, MacFarlane DR, Izgorodina EI. Ab initio prediction of proton NMR chemical shifts in imidazolium ionic liquids. The Journal of Physical Chemistry. B. 117: 3186-97. PMID 23432338 DOI: 10.1021/Jp310267X |
0.476 |
|
| 2013 |
Rigby J, Izgorodina EI. Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids. Physical Chemistry Chemical Physics : Pccp. 15: 1632-46. PMID 23247883 DOI: 10.1039/C2Cp42934A |
0.748 |
|
| 2012 |
Frayret C, Izgorodina EI, MacFarlane DR, Villesuzanne A, Barrès AL, Politano O, Rebeix D, Poizot P. Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory. Physical Chemistry Chemical Physics : Pccp. 14: 11398-412. PMID 22801734 DOI: 10.1039/C2Cp41195D |
0.423 |
|
| 2012 |
Stoimenovski J, Dean PM, Izgorodina EI, MacFarlane DR. Protic pharmaceutical ionic liquids and solids: aspects of protonics. Faraday Discussions. 154: 335-52; discussion 4. PMID 22455028 DOI: 10.1039/C1Fd00071C |
0.433 |
|
| 2012 |
Izgorodina EI, Rigby J, MacFarlane DR. Large-scale ab initio calculations of archetypical ionic liquids. Chemical Communications (Cambridge, England). 48: 1493-5. PMID 22006049 DOI: 10.1039/C1Cc15056A |
0.76 |
|
| 2012 |
Izgorodin A, Izgorodina E, MacFarlane DR. Low overpotential water oxidation to hydrogen peroxide on a MnO x catalyst Energy and Environmental Science. 5: 9496-9501. DOI: 10.1039/C2Ee21832A |
0.438 |
|
| 2011 |
Izgorodina EI, Maganti R, Armel V, Dean PM, Pringle JM, Seddon KR, MacFarlane DR. Understanding the effect of the C2 proton in promoting low viscosities and high conductivities in imidazolium-based ionic liquids: part I. Weakly coordinating anions. The Journal of Physical Chemistry. B. 115: 14688-97. PMID 22023104 DOI: 10.1021/Jp208573Y |
0.461 |
|
| 2011 |
Izgorodina EI, MacFarlane DR. Nature of hydrogen bonding in charged hydrogen-bonded complexes and imidazolium-based ionic liquids. The Journal of Physical Chemistry. B. 115: 14659-67. PMID 22011264 DOI: 10.1021/Jp208150B |
0.446 |
|
| 2010 |
Stoimenovski J, Izgorodina EI, MacFarlane DR. Ionicity and proton transfer in protic ionic liquids. Physical Chemistry Chemical Physics : Pccp. 12: 10341-7. PMID 20601995 DOI: 10.1039/C0Cp00239A |
0.441 |
|
| 2010 |
Lin CY, Izgorodina EI, Coote ML. First Principles Prediction of The Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet? Macromolecules. 43: 553-560. DOI: 10.1021/Ma902049G |
0.658 |
|
| 2010 |
Bernard UL, Izgorodina EI, MacFarlane DR. New insights into the relationship between Ion-Pair binding energy and thermodynamic and transport properties of ionic liquids Journal of Physical Chemistry C. 114: 20472-20478. DOI: 10.1021/Jp1048875 |
0.434 |
|
| 2009 |
MacFarlane DR, Forsyth M, Izgorodina EI, Abbott AP, Annat G, Fraser K. On the concept of ionicity in ionic liquids. Physical Chemistry Chemical Physics : Pccp. 11: 4962-7. PMID 19562126 DOI: 10.1039/B900201D |
0.558 |
|
| 2009 |
Izgorodina EI, Bernard UL, MacFarlane DR. Ion-pair binding energies of ionic liquids: can DFT compete with ab initio-based methods? The Journal of Physical Chemistry. A. 113: 7064-72. PMID 19462960 DOI: 10.1021/Jp8107649 |
0.501 |
|
| 2009 |
Izgorodina EI, Forsyth M, Macfarlane DR. On the components of the dielectric constants of ionic liquids: ionic polarization? Physical Chemistry Chemical Physics : Pccp. 11: 2452-8. PMID 19325978 DOI: 10.1039/B815835E |
0.584 |
|
| 2009 |
Brittain DR, Lin CY, Gilbert AT, Izgorodina EI, Gill PM, Coote ML. The role of exchange in systematic DFT errors for some organic reactions. Physical Chemistry Chemical Physics : Pccp. 11: 1138-42. PMID 19209354 DOI: 10.1039/B818412G |
0.744 |
|
| 2009 |
Rocher NM, Izgorodina EI, Rüther T, Forsyth M, Macfarlane DR, Rodopoulos T, Horne MD, Bond AM. Aluminium speciation in 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide/AlCl3 mixtures. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 3435-47. PMID 19132700 DOI: 10.1002/Chem.200801641 |
0.524 |
|
| 2009 |
Izgorodina EI, Bernard UL, Dean PM, Pringle JM, MacFarlane DR. The madelung constant of organic salts Crystal Growth and Design. 9: 4834-4839. DOI: 10.1021/Cg900656Z |
0.436 |
|
| 2008 |
Byrne R, Fraser KJ, Izgorodina E, MacFarlane DR, Forsyth M, Diamond D. Photo- and solvatochromic properties of nitrobenzospiropyran in ionic liquids containing the [NTf2]- anion. Physical Chemistry Chemical Physics : Pccp. 10: 5919-24. PMID 18818846 DOI: 10.1039/B806641H |
0.635 |
|
| 2008 |
Johansson KM, Izgorodina EI, Forsyth M, MacFarlane DR, Seddon KR. Protic ionic liquids based on the dimeric and oligomeric anions: [(AcO)xH(x-1)]-. Physical Chemistry Chemical Physics : Pccp. 10: 2972-8. PMID 18473045 DOI: 10.1039/B801405A |
0.597 |
|
| 2008 |
Lin CY, Izgorodina EI, Coote ML. How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations? The Journal of Physical Chemistry. A. 112: 1956-1964. PMID 18260658 DOI: 10.1021/Jp710341H |
0.636 |
|
| 2007 |
Fraser KJ, Izgorodina EI, Forsyth M, Scott JL, MacFarlane DR. Liquids intermediate between "molecular" and "ionic" liquids: liquid ion pairs? Chemical Communications (Cambridge, England). 3817-9. PMID 18217657 DOI: 10.1039/B710014K |
0.607 |
|
| 2007 |
MacFarlane DR, Forsyth M, Howlett PC, Pringle JM, Sun J, Annat G, Neil W, Izgorodina EI. Ionic liquids in electrochemical devices and processes: managing interfacial electrochemistry. Accounts of Chemical Research. 40: 1165-73. PMID 17941700 DOI: 10.1021/Ar7000952 |
0.577 |
|
| 2007 |
Izgorodina EI, Brittain DR, Hodgson JL, Krenske EH, Lin CY, Namazian M, Coote ML. Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions? The Journal of Physical Chemistry. A. 111: 10754-68. PMID 17887739 DOI: 10.1021/Jp075837W |
0.695 |
|
| 2007 |
Izgorodina EI, Lin CY, Coote ML. Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules. Physical Chemistry Chemical Physics : Pccp. 9: 2507-16. PMID 17508083 DOI: 10.1039/B700938K |
0.63 |
|
| 2007 |
Izgorodina EI, Forsyth M, MacFarlane DR. Towards a Better Understanding of 'Delocalized Charge' in Ionic Liquid Anions Australian Journal of Chemistry. 60: 15. DOI: 10.1071/Ch06304 |
0.61 |
|
| 2006 |
Chaffey-Millar H, Izgorodina EI, Barner-Kowollik C, Coote ML. Radical Addition to Thioketones: Computer-Aided Design of Spin Traps for Controlling Free-Radical Polymerization. Journal of Chemical Theory and Computation. 2: 1632-45. PMID 26627034 DOI: 10.1021/Ct600128T |
0.504 |
|
| 2006 |
Izgorodina EI, Coote ML. Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. The Journal of Physical Chemistry. A. 110: 2486-92. PMID 16480308 DOI: 10.1021/Jp055158Q |
0.487 |
|
| 2006 |
Toy AA, Chaffey-Millar H, Davis TP, Stenzel MH, Izgorodina EI, Coote ML, Barner-Kowollik C. Thioketone spin traps as mediating agents for free radical polymerization processes. Chemical Communications (Cambridge, England). 835-7. PMID 16479283 DOI: 10.1039/B515561D |
0.508 |
|
| 2006 |
Howlett PC, Izgorodina EI, Forsyth M, MacFarlane DR. Electrochemistry at negative potentials in bis(trifluoromethanesulfonyl) amide ionic liquids Zeitschrift Fur Physikalische Chemie. 220: 1483-1498. DOI: 10.1524/Zpch.2006.220.10.1483 |
0.604 |
|
| 2006 |
Coote ML, Izgorodina EI, Cavigliasso GE, Roth M, Busch M, Barner-Kowollik C. Addition-Fragmentation Kinetics of Fluorodithioformates (F-RAFT) in Styrene, Vinyl Acetate, and Ethylene Polymerization: An Ab Initio Investigation Macromolecules. 39: 4585-4591. DOI: 10.1021/Ma060470Z |
0.493 |
|
| 2006 |
Izgorodina EI, Coote ML. Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride Chemical Physics. 324: 96-110. DOI: 10.1016/J.Chemphys.2005.09.042 |
0.522 |
|
| 2006 |
Izgorodina EI, Coote ML. Cover Picture: Macromol. Theory Simul. 5/2006 Macromolecular Theory and Simulations. 15: 373-373. DOI: 10.1002/Mats.200690008 |
0.393 |
|
| 2006 |
Izgorodina EI, Coote ML. Is the Addition-Fragmentation Step of the RAFT Polymerisation Process Chain Length Dependent? Macromolecular Theory and Simulations. 15: 394-403. DOI: 10.1002/Mats.200600021 |
0.452 |
|
| 2006 |
Coote ML, Izgorodina EI, Krenske EH, Busch M, Barner-Kowollik C. Quantum Chemical Mapping of Initialization Processes in RAFT Polymerization Macromolecular Rapid Communications. 27: 1015-1022. DOI: 10.1002/Marc.200600170 |
0.667 |
|
| 2006 |
Coote ML, Krenske EH, Izgorodina EI. Computational Studies of RAFT Polymerization–Mechanistic Insights and Practical Applications Macromolecular Rapid Communications. 27: 473-497. DOI: 10.1002/Marc.200500832 |
0.646 |
|
| 2005 |
Izgorodina EI, Coote ML, Radom L. Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory. The Journal of Physical Chemistry. A. 109: 7558-66. PMID 16834125 DOI: 10.1021/Jp052021R |
0.591 |
|
| 2004 |
Grimme S, Izgorodina EI. Calculation of 0–0 excitation energies of organic molecules by CIS(D) quantum chemical methods Chemical Physics. 305: 223-230. DOI: 10.1016/J.Chemphys.2004.06.050 |
0.381 |
|
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