Journal Articles
Brogan, APS,
Croft, A, Tanner, EEL (2026)
Preface to ‘Ionic liquids and the future of soft materials’,
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 384(2316), 20240320, ISSN: 1364-503X. DOI:
10.1098/rsta.2024.0320.
Wang, W, Cooley, I, Alexander, MR, Wildman, RD,
Croft, AK, Johnston, BF (2026)
Correction: A case study on hybrid machine learning and quantum-informed modelling for solubility prediction of drug compounds in organic solvents,
Digital Discovery, 5(2), pp.957-957, DOI:
10.1039/d6dd90005d.
Wang, W, Cooley, I, Alexander, MR, Wildman, RD,
Croft, A, Johnston, BF (2026)
A case study on hybrid machine learning and quantum-informed modelling for solubility prediction of drug compounds in organic solvents,
Digital Discovery, 5(2), pp.716-733, DOI:
10.1039/d5dd00456j.
Croft, A and Cooley, I (2026)
A case study on hybrid machine learning and
quantum-informed modelling for solubility
prediction of drug compounds in organic solvents,
Digital Discovery, DOI:
10.1039/d5dd00456j.
Wong, JCJ, Khoiroh, I, Gan, S,
Croft, A (2025)
Deep eutectic solvents for protein extraction: mechanisms, performance, and green metrics,
Journal of Molecular Liquids, 438, Part A(2025), 128636, ISSN: 0167-7322. DOI:
10.1016/j.molliq.2025.128636.
Cooley, I, Wang, W, Kozyrev, V, Wildman, RD, Johnston, BF,
Croft, A (2025)
Predictive approaches for 3D-printing: Methods and approaches for polymeric materials,
Wiley Interdisciplinary Reviews: Computational Molecular Science, 15(5), e70048, ISSN: 1759-0876. DOI:
10.1002/wcms.70048.
Attwood, SJ, Leech, D, He, Y,
Croft, A, Hague, RJM, Irvine, DJ, Wildman, RD, Pordea, A (2024)
High resolution 3D printed biocatalytic reactor core with optimized efficiency for continuous flow synthesis,
Chemical Engineering Science, 305, 121156, ISSN: 0009-2509. DOI:
10.1016/j.ces.2024.121156.
Barrera, MC, Leech, D, Josifovic, A, Tolouei, A, Alford, G, Wallace, MJ, Bennett, N, Wildman, R, Irvine, DJ,
Croft, A, Özcan, E, Florence, AJ, Johnston, B, Robertson, J, Brown, CJ (2024)
Optimisation of additively manufactured coiled flow inverters for continuous viral inactivation processes,
Chemical Engineering Research and Design, 213, pp.126-136, ISSN: 0263-8762. DOI:
10.1016/j.cherd.2024.11.040.
Schindl, A, Hagen, ML, Cooley, I, Jäger, CM, Warden, AC, Zelzer, M, Allers, T,
Croft, AK (2024)
Ion-combination specific effects driving the enzymatic activity of halophilic alcohol dehydrogenase 2 from Haloferax volcanii in aqueous ionic liquid solvent mixtures,
RSC Sustainability, DOI:
10.1039/d3su00412k.
Guo, Q, Fan, P, Zhang, Y, Guan, L, Wang, H,
Croft, A, Chen, GZ (2024)
Alkali and alkaline earth metals in liquid salts for supercapatteries,
RSC Sustainability, 2(1), pp.101-124, DOI:
10.1039/d3su00197k.
Lithgo, RM, Hanževački, M, Harris, G, Kamps, JJAG, Holden, E, Gianga, T-M, Benesch, JLP, Jäger, CM,
Croft, A, Hussain, R, Hobman, JL, Orville, AM, Quigley, A, Carr, SB, Scott, DJ (2023)
The adaptability of the ion binding site by the Ag(I)/Cu(I) periplasmic chaperone SilF,
Journal of Biological Chemistry, 299(11), 105331, ISSN: 0021-9258. DOI:
10.1016/j.jbc.2023.105331.
Bombana, A, Shanmugam, M, Collison, D, Kibler, AJ, Newton, GN, Jager, CM, Croft, AK, Morra, SK, Mitchell, N (Accepted for publication) Application of a Synthetic Ferredoxin‐Inspired [4Fe4S]‐Peptide Maquette as the Redox Partner for a [FeFe]‐Hydrogenase, ChemBioChem, ISSN: 1439-4227. DOI: 10.1002/cbic.202300250.
Jäger, CM and
Croft, AK (2023)
If It Is Hard, It Is Worth Doing: Engineering Radical Enzymes from Anaerobes,
Biochemistry, 62(2), pp.241-252, ISSN: 0006-2960. DOI:
10.1021/acs.biochem.2c00376.
Hagen, ML, Harper, JB,
Croft, AK (2022)
Recent advances in the use of ionic liquids as solvents for protein-based materials and chemistry,
Current Opinion in Green and Sustainable Chemistry, 36, ISSN: 2452-2236. DOI:
10.1016/j.cogsc.2022.100637.
Hanževački, M,
Croft, AK, Jäger, CM (2022)
Activation of Glycyl Radical Enzymes─Multiscale Modeling Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating Enzyme,
Journal of Chemical Information and Modeling, 62(14), pp.3401-3414, ISSN: 1549-9596. DOI:
10.1021/acs.jcim.2c00362.
Guan, L, Chen, GZ,
Croft, AK, Grant, DM (2022)
Perspective—Redox Ionic Liquid Electrolytes for Supercapattery,
Journal of The Electrochemical Society, 169(3), pp.030529-030529, ISSN: 0013-4651. DOI:
10.1149/1945-7111/ac5ba8.
Gaughan, SJH, Hirst, JD,
Croft, AK, Jäger, CM (2022)
Effect of Oriented Electric Fields on Biologically Relevant Iron–Sulfur Clusters: Tuning Redox Reactivity for Catalysis,
Journal of Chemical Information and Modeling, 62(3), pp.591-601, ISSN: 1549-9596. DOI:
10.1021/acs.jcim.1c00791.
Schindl, A, Hawker, RR, Schaffarczyk McHale, KS, Liu, KT-C, Morris, DC, Hsieh, AY, Gilbert, A, Prescott, SW, Haines, RS,
Croft, AK, Harper, JB, Jäger, CM (2020)
Controlling the outcome of SN2 reactions in ionic liquids: from rational data set design to predictive linear regression models,
Physical Chemistry Chemical Physics, 22(40), pp.23009-23018, ISSN: 1463-9076. DOI:
10.1039/d0cp04224b.
Suess, CJ, Martins, FL,
Croft, AK, Jäger, CM (2019)
Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE,
Journal of Chemical Information and Modeling, 59(12), pp.5111-5125, ISSN: 1549-9596. DOI:
10.1021/acs.jcim.9b00017.
Groenewald, W, Parra-Cruz, RA, Jäger, CM,
Croft, AK (2019)
Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis,
Journal of Molecular Modeling, 25(3), 68, ISSN: 1610-2940. DOI:
10.1007/s00894-019-3943-5.
Schindl, A, Hagen, ML, Muzammal, S, Gunasekera, HAD,
Croft, AK (2019)
Proteins in ionic liquids: Reactions, applications, and futures,
Frontiers in Chemistry, 7(MAY), DOI:
10.3389/fchem.2019.00347.
Keaveney, ST, Harper, JB,
Croft, AK (2018)
Ion‐Reagent Interactions Contributing to Ionic Liquid Solvent Effects on a Condensation Reaction,
ChemPhysChem, 19(23), pp.3279-3287, ISSN: 1439-4235. DOI:
10.1002/cphc.201800695.
Jäger, CM and
Croft, AK (2018)
Anaerobic Radical Enzymes for Biotechnology,
ChemBioEng Reviews, 5(3), pp.143-162, ISSN: 2196-9744. DOI:
10.1002/cben.201800003.
Bame, J, Hoeck, C, Carrington, MJ, Butts, CP, Jäger, CM,
Croft, AK (2018)
Improved NOE fitting for flexible molecules based on molecular mechanics data – a case study with S-adenosylmethionine,
Physical Chemistry Chemical Physics, 20(11), pp.7523-7531, ISSN: 1463-9076. DOI:
10.1039/c7cp07265a.
Jäger, CM and
Croft, AK (2017)
Radical Reaction Control in the AdoMet Radical Enzyme CDG Synthase (QueE): Consolidate, Destabilize, Accelerate,
Chemistry - A European Journal, 23(4), pp.953-962, ISSN: 0947-6539. DOI:
10.1002/chem.201604719.
Karimi, M, Ignasiak, MT, Chan, B,
Croft, AK, Radom, L, Schiesser, CH, Pattison, DI, Davies, MJ (2016)
Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability,
Scientific Reports, 6(1), 38572, DOI:
10.1038/srep38572.
Dowling, DP, Kung, Y,
Croft, AK, Taghizadeh, K, Kelly, WL, Walsh, CT, Drennan, CL (2016)
Monoclinic crystal form of the EpoB NRPS cyclization-docking bidomain from Sorangium cellulosum,
Worldwide Protein Data Bank, DOI:
10.2210/pdb5t7z/pdb.
Dowling, DP, Kung, Y,
Croft, AK, Taghizadeh, K, Kelly, WL, Walsh, CT, Drennan, CL (2016)
Structural elements of an NRPS cyclization domain and its intermodule docking domain,
Proceedings of the National Academy of Sciences, 113(44), pp.12432-12437, ISSN: 0027-8424. DOI:
10.1073/pnas.1608615113.
Karimi, M, Ignasiak, MT, Chan, B,
Croft, AK, Radom, L, Schiesser, CH, Pattison, DI, Davies, MJ (2016)
Oxidation of disulphide bonds is markedly affected by structure and environment: Implications for protein modification,
Free Radical Biology and Medicine, 96, pp.S22-S22, ISSN: 0891-5849. DOI:
10.1016/j.freeradbiomed.2016.04.170.
Gunasekera, DHAT, Kuek, S, Hasanaj, D, He, Y, Tuck, C,
Croft, AK, Wildman, RD (2016)
Three dimensional ink-jet printing of biomaterials using ionic liquids and co-solvents,
Faraday Discussions, 190, pp.509-523, ISSN: 1359-6640. DOI:
10.1039/c5fd00219b.
Eshtaya, M, Ejigu, A, Stephens, G, Walsh, DA, Chen, GZ,
Croft, AK (2016)
Developing energy efficient lignin biomass processing – towards understanding mediator behaviour in ionic liquids,
Faraday Discussions, 190, pp.127-145, ISSN: 1359-6640. DOI:
10.1039/c5fd00226e.
Keaveney, ST, Harper, JB,
Croft, AK (2015)
Computational approaches to understanding reaction outcomes of organic processes in ionic liquids,
RSC Advances, 5(45), pp.35709-35729, DOI:
10.1039/c4ra14676j.
Tierney, MS, Soler-Vila, A, Rai, DK,
Croft, AK, Brunton, NP, Smyth, TJ (2014)
UPLC-MS profiling of low molecular weight phlorotannin polymers in Ascophyllum nodosum, Pelvetia canaliculata and Fucus spiralis,
Metabolomics, 10(3), pp.524-535, ISSN: 1573-3882. DOI:
10.1007/s11306-013-0584-z.
Groenewald, W, Baird, MS, Verschoor, JA, Minnikin, DE,
Croft, AK (2014)
Differential spontaneous folding of mycolic acids from Mycobacterium tuberculosis,
Chemistry and Physics of Lipids, 180, pp.15-22, ISSN: 0009-3084. DOI:
10.1016/j.chemphyslip.2013.12.004.
Yau, HM, Keaveney, ST, Butler, BJ, Tanner, EEL, Guerry, MS, George, SRD, Dunn, MH,
Croft, AK, Harper, JB (2013)
Towards solvent-controlled reactivity in ionic liquids,
Pure and Applied Chemistry, 85(10), pp.1979-1990, ISSN: 0033-4545. DOI:
10.1351/pac-con-12-10-22.
Tierney, MS, Smyth, TJ, Rai, DK, Soler-Vila, A,
Croft, AK, Brunton, N (2013)
Enrichment of polyphenol contents and antioxidant activities of Irish brown macroalgae using food-friendly techniques based on polarity and molecular size,
Food Chemistry, 139(1-4), pp.753-761, ISSN: 0308-8146. DOI:
10.1016/j.foodchem.2013.01.019.
Tierney, MS, Smyth, TJ, Hayes, M, Soler‐Vila, A,
Croft, AK, Brunton, N (2013)
Influence of pressurised liquid extraction and solid–liquid extraction methods on the phenolic content and antioxidant activities of Irish macroalgae,
International Journal of Food Science & Technology, 48(4), pp.860-869, ISSN: 0950-5423. DOI:
10.1111/ijfs.12038.
Tanner, EEL, Hawker, RR, Yau, HM,
Croft, AK, Harper, JB (2013)
Probing the importance of ionic liquid structure: a general ionic liquid effect on an SNAr process,
Organic & Biomolecular Chemistry, 11(43), pp.7516-7516, ISSN: 1477-0520. DOI:
10.1039/c3ob41634h.
Yau, HM and
Croft, AK (2013)
Reaction mechanisms: polar reactions,
Annual Reports Section "B" (Organic Chemistry), 109, pp.275-275, ISSN: 0069-3030. DOI:
10.1039/c3oc90006a.
Tanner, EEL, Yau, HM, Hawker, RR,
Croft, AK, Harper, JB (2013)
Does the cation really matter? The effect of modifying an ionic liquid cation on an SN2 process,
Organic & Biomolecular Chemistry, 11(36), pp.6170-6170, ISSN: 1477-0520. DOI:
10.1039/c3ob41038b.
Dowling, DP, Vey, JL,
Croft, AK, Drennan, CL (2012)
Structural diversity in the AdoMet radical enzyme superfamily,
Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1824(11), pp.1178-1195, ISSN: 1570-9639. DOI:
10.1016/j.bbapap.2012.04.006.
Yau, HM and
Croft, AK (2012)
Reaction mechanisms: polar reactions,
Annual Reports Section "B" (Organic Chemistry), 108, pp.272-272, ISSN: 0069-3030. DOI:
10.1039/c2oc90019j.
Yau, HM,
Croft, AK, Harper, JB (2012)
‘One-pot’ Hammett plots: a general method for the rapid acquisition of relative rate data,
Chemical Communications, 48(71), pp.8937-8937, ISSN: 1359-7345. DOI:
10.1039/c2cc34074g.
Yau, HM,
Croft, AK, Harper, JB (2012)
Investigating the origin of entropy-derived rate accelerations in ionic liquids,
Faraday Discuss, 154, pp.365-371, ISSN: 1359-6640. DOI:
10.1039/c1fd00060h.
Groenewald, W and
Croft, A (2011)
Understanding the conformational behaviour of mycolic acids in Mycobacterium tuberculosis,
Chemistry and Physics of Lipids, 164, pp.S23-S23, ISSN: 0009-3084. DOI:
10.1016/j.chemphyslip.2011.05.076.
Cadman, CJ and
Croft, AK (2011)
Anion–π interactions influence pKa values,
Beilstein Journal of Organic Chemistry, 7, pp.320-328, DOI:
10.3762/bjoc.7.42.
Croft, AK, Howard-Jones, HM, Skates, CE, Wood, CC (2011)
Controlling the action of chlorine radical: from lab to environment,
Organic & Biomolecular Chemistry, 9(21), pp.7439-7439, ISSN: 1477-0520. DOI:
10.1039/c1ob00001b.
Croft, AK and Davies, E (2011)
Reaction mechanisms: polar reactions,
Annual Reports Section "B" (Organic Chemistry), 107, pp.287-287, ISSN: 0069-3030. DOI:
10.1039/c1oc90005f.
Jones, SG, Yau, HM, Davies, E, Hook, JM, Youngs, TGA, Harper, JB,
Croft, AK (2010)
Ionic liquids through the looking glass: theory mirrors experiment and provides further insight into aromatic substitution processes,
Phys. Chem. Chem. Phys, 12(8), pp.1873-1878, ISSN: 1463-9076. DOI:
10.1039/b919831h.
Croft, AK (2010)
Reaction mechanisms : Part (iii) Polar reactions,
Annual Reports Section "B" (Organic Chemistry), 106, pp.304-304, ISSN: 0069-3030. DOI:
10.1039/b927077a.
Tierney, MS,
Croft, AK, Hayes, M (2010)
A review of antihypertensive and antioxidant activities in macroalgae,
Botanica Marina, 53(5), ISSN: 0006-8055. DOI:
10.1515/bot.2010.044.
Sheshenev, AE, Baird, MS,
Croft, AK, Bolesov, IG (2009)
Generation and stereoselective transformations of 3-phenylcyclopropene,
Tetrahedron, 65(48), pp.10036-10046, ISSN: 0040-4020. DOI:
10.1016/j.tet.2009.09.098.
Yau, HM, Chan, SJ, George, SRD, Hook, JM,
Croft, AK, Harper, JB (2009)
Ionic Liquids: Just Molten Salts After All?,
Molecules, 14(7), pp.2521-2534, DOI:
10.3390/molecules14072521.
Anjos, T, Charlton, A, Coles, SJ,
Croft, AK, Hursthouse, MB, Kalaji, M, Murphy, PJ, Roberts-Bleming, SJ (2009)
Electropolymerization Studies on a Series of Thiophene-Substituted 1,3-Dithiole-2-ones: Solid-State Preparation of a Novel TTF-Derivatized Polythiophene,
Macromolecules, 42(7), pp.2505-2515, ISSN: 0024-9297. DOI:
10.1021/ma802181b.
Yau, HM, Howe, AG, Hook, JM,
Croft, AK, Harper, JB (2009)
Solvent reorganisation as the driving force for rate changes of Menschutkin reactions in an ionic liquid,
Organic & Biomolecular Chemistry, 7(17), pp.3572-3572, ISSN: 1477-0520. DOI:
10.1039/b909171h.
Croft, AK, Lindsay, KB, Renaud, P, Skrydstrup, T (2008)
Radicals by Design,
CHIMIA, 62(9), pp.735-735, ISSN: 0009-4293. DOI:
10.2533/chimia.2008.735.
Cabellero, AG,
Croft, AK, Nalli, SM (2008)
Remote aromatic stabilization in radical reactions,
Tetrahedron Letters, 49(22), pp.3613-3615, ISSN: 0040-4039. DOI:
10.1016/j.tetlet.2008.04.009.
Croft, AK and Foley, MK (2008)
Proline-rich proteins—deriving a basis for residue-based selectivity in polyphenolic binding,
Organic & Biomolecular Chemistry, 6(9), pp.1594-1594, ISSN: 1477-0520. DOI:
10.1039/b800365c.
Yau, HM, Barnes, SA, Hook, JM, Youngs, TGA,
Croft, AK, Harper, JB (2008)
The importance of solvent reorganisation in the effect of an ionic liquid on a unimolecular substitution process,
Chemical Communications, (30), pp.3576-3576, ISSN: 1359-7345. DOI:
10.1039/b805255g.
Kriek, M, Martins, F, Challand, MR,
Croft, A, Roach, PL (2007)
Thiamine Biosynthesis in
Escherichia coli
: Identification of the Intermediate and By‐Product Derived from Tyrosine,
Angewandte Chemie International Edition, 46(48), pp.9223-9226, ISSN: 1433-7851. DOI:
10.1002/anie.200702554.
Croft, AK and Howard-Jones, HM (2007)
Chlorine–benzene complexes—the reliability of density functionals for non-covalent radical complexes,
Physical Chemistry Chemical Physics, 9(42), pp.5649-5649, ISSN: 1463-9076. DOI:
10.1039/b704966h.
Sheshenev, AE, Baird, MS,
Croft, AK, Starikova, ZA, Shashkov, AS, Zhuze, AL, Bolesov, IG (2006)
Stereocontrol in ene-dimerisation and trimerisation of 1-trimethylsilyl-3-phenylcyclopropene,
Tetrahedron Letters, 47(16), pp.2839-2843, ISSN: 0040-4039. DOI:
10.1016/j.tetlet.2005.12.111.
Nikolaev, VV, Hennig, L,
Croft, AK, Schulze, B, Kostikov, RR, Nikolaev, VA (2005)
Ethyl Diazoacetate in Catalytic Reactions with Imides: Experimental and Calculation Data,
Russian Journal of Organic Chemistry, 41(4), pp.620-622, ISSN: 1070-4280. DOI:
10.1007/s11178-005-0215-x.
Croft, AK and Easton, CJ (2004)
Anchimeric Assistance in Hydrogen-Atom Transfer to Bromine,
Australian Journal of Chemistry, 57(7), pp.651-654, ISSN: 0004-9425. DOI:
10.1071/ch04058.
Sheshenev, AE, Baird, MS,
Croft, AK, Bolesov, IG (2004)
Generation and stereocontrolled trapping of 3-phenylcyclopropene and its derivatives,
Mendeleev Communications, 14(6), pp.299-301, ISSN: 0959-9436. DOI:
10.1070/mc2004v014n06abeh002061.
Croft, AK, Easton, CJ, Kociuba, K, Radom, L (2003)
Strategic use of amino acid N-substituents to limit α-carbon-centered radical formation and consequent loss of stereochemical integrity,
Tetrahedron: Asymmetry, 14(19), pp.2919-2926, ISSN: 0957-4166. DOI:
10.1016/s0957-4166(03)00542-1.
Croft, AK, Easton, CJ, Radom, L (2003)
Design of Radical-Resistant Amino Acid Residues: A Combined Theoretical and Experimental Investigation,
Journal of the American Chemical Society, 125(14), pp.4119-4124, ISSN: 0002-7863. DOI:
10.1021/ja029674v.
Croft, AK, Easton, CJ, Lincoln, SF, May, BL, Papageorgiou, J (1997)
An H.P.L.C. Study of Cooperative Guest Binding by a Covalently Linked b-Cyclodextrin Dimer,
Australian Journal of Chemistry, 50(8), pp.857-860, ISSN: 0004-9425. DOI:
10.1071/c97045.
