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Morado, J., Mortenson, P. N., Verdonk, M. L., Ward, R. A., Essex, J. W., & Skylaris, C-K. (Accepted/In press). ParaMol: A package for parametrization of molecular mechanics force fields. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.0c01444
O'Connor, H. M., Sanz, S., Scott, A. J., Pitak, M., Klooster, W., Coles, S. J., Chilton, N. F., McInnes, E. J. L., Lusby, P. J., Weihe, H., Piligkos, S., & Brechin, E. K. (2021). [Cr^III₈Ni^II₆]n+ heterometallic coordination cubes. Molecules, 26(3), [757]. https://doi.org/10.3390/molecules26030757
Butler, I. R., Evans, D. M., Horton, P., Coles, S. J., & Murphy, P. J. (2021). 1,1′,2,2′-tetralithioferrocene and 1,1′,2,2′,3,3′-hexalithioferrocene: useful additions to ferrocene precursor compounds. Organometallics, 40(5), 600-606. https://doi.org/10.1021/acs.organomet.0c00702
Iali, W., Moustafa, G., Dagys, L., & Singha Roy, S. (2021). 15N hyperpolarisation of the antiprotozoal drug ornidazole by Signal Amplification By Reversible Exchange in aqueous medium. Magnetic Resonance in Chemistry. https://doi.org/10.1002/mrc.5144
Robinson, J., Xi, K., Ferrari, A. C. F., Au, H., Titirici, M-M., Parra-Puerto, A., Kucernak, A. R., Fitch, S., Garcia-Araez, N., Brown, Z. L., Pasta, M., Furness, L., Kibler, A. J., Walsh, D. A., Johnson, L. R., Holc, C., Newton, G. N., Champness, N. R., Markoulidis, F., ... Shearing, P. R. (2021). 2021 roadmap on lithium sulfur batteries. Journal of Physics: Energy, 3(3), [031501]. https://doi.org/10.1088/2515-7655/abdb9a
Andrea Cristaldi, D., Labanca, A., Donal Pottinger, T., Owen, J., Stulz, E., Zhang, X., & Carugo, D. (2021). 3D printed reactor-in-a-centrifuge (RIAC): making flow-synthesis of nanoparticles pump-free and cost-effective. Chemical Engineering Journal, 425, [130656]. https://doi.org/10.1016/j.cej.2021.130656
Bennett, R., Sun, W., Wilson, D. C., Light, M., & Harrowven, D. C. (2021). A new mode of cyclobutenedione ring opening for the synthesis of 2-oxobut-3-enamides and tetrasubstituted furans. ChemComm, 57(46), 5694-5697. https://doi.org/10.1039/D1CC02097H
Leach, A. S., Hack, J., Amboage, M., Diaz-Moreno, S., Huang, H., Cullen, P. L., Wilding, M., Magliocca, E., Miller, T. S., Howard, C. A., Brett, D. J. L., Shearing, P. R., McMillan, P. F., Russell, A. E., & Jervis, R. (2021). A novel fuel cell design for operando energy-dispersive X-ray absorption measurements. Journal of Physics: Condensed Matter, 33(31), [314002]. https://doi.org/10.1088/1361-648X/ac0476
Manning, M. A., Sun, W., Light, M., & Harrowven, D. C. (2021). A photochemical ring expansion of 6- to 8-membered nitrogen heterocycles by [1,3]-sigmatropic rearrangement. ChemComm, 57(37), 4556-4559. https://doi.org/10.1039/D1CC00393C
Hoffman, G., Walkey, M. C., Gräsvik, J., Bacanu, G. R., Alom, S., Bloodworth, S., Light, M. E., Levitt, M. H., & Whitby, R. J. (2021). A solid state intramolecular Wittig reaction enables efficient synthesis of endofullerenes including Ne@C60, 3He@C60 and HD@C60. Angewandte Chemie International Edition, 60(16), 8960-8966. https://doi.org/10.1002/anie.202100817
Mittapalli, R. R., Coles, S. J., Klooster, W. T., & Dobbs, A. P. (2021). A Stereoselective aza-Prins Reaction: Rapid Access to Enantiopure Piperidines and Pipecolic Acids. Journal of Organic Chemistry, 86(3), 2076-2089. https://doi.org/10.1021/acs.joc.0c01897
Pyzer-Knapp, E. O., Chen, L., Day, G. M., & Cooper, A. I. (Accepted/In press). Accelerating computational discovery of porous solids through improved navigation of energy structure function maps. Science Advances.
Irving, D. J. M., Keen, D. A., & Light, M. (2021). Advantages of a curved image plate for rapid laboratory-based x-ray total scattering measurements: application to pair distribution function analysis. Review of Scientific Instruments, 92(4), [043107]. https://doi.org/10.1063/5.0040694
Chen, H., & Skylaris, C-K. (2021). Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations. Physical Chemistry Chemical Physics, 23(14), 8891-8899. https://doi.org/10.1039/D0CP06630C
Verma, P., Potter, M., Oakley, A. E., Mhembere, P. M., & Raja, R. (2021). Bimetallic PdAu catalysts within hierarchically porous architectures for aerobic oxidation of benzyl alcohol. Nanomaterials, 11(2), [350]. https://doi.org/10.3390/nano11020350
Reeve, R., Moore, S., & Kirkpatrick, C. (2021). BMUS journal club on Twitter: An analysis of the first #BMUS_JC discussions. Ultrasound, 1742271X2199005. https://doi.org/10.1177/1742271X21990056
Garcia, A. P. V., Reis, L. A., Nunes, F. F. C., Longford, F. G. J., Frey, J. G., de Paula, A. M., & Cassali, G. D. (2021). Canine mammary cancer tumour behaviour and patient survival time are associated with collagen fibre characteristics. Scientific Reports, 11(1), [5668]. https://doi.org/10.1038/s41598-021-85104-w
Allen, J. P. C., Hector, A. L., & Garcia-Araez, N. (2021). Cell design for the electrodeposition of polyacrylonitrile onto graphite composite electrodes for use in lithium-ion cells. Energy Reports, 7, 15-19. https://doi.org/10.1016/j.egyr.2021.02.061
Bengs, C. (Accepted/In press). Centralizer theory for long-lived spin states. The Journal of Chemical Physics.
Gao, Y., Lee, J., Smith, I. P. S., Lee, H., Kim, S., Qi, Y., Klauda, J. B., Widmalm, G., Khalid, S., & Im, W. (2021). CHARMM-GUI supports hydrogen mass repartitioning and different protonation states of phosphates in lipopolysaccharides. Journal of Chemical Information and Modeling, 61(2), 831-839. https://doi.org/10.1021/acs.jcim.0c01360
Cadden, J., Gupta, K. M., Kanaujia, P., Coles, S. J., & Aitipamula, S. (2021). Cocrystal formulations: Evaluation of the impact of excipients on dissolution by molecular simulation and experimental approaches. Crystal Growth & Design, 21(2), 1006-1018. https://doi.org/10.1021/acs.cgd.0c01351
Cammidge, A. N., Alkorbi , F., Díaz-Moscoso, A., Gretton, J., Chambrier, I., Tizzard, G. J., Coles, S. J., & Hughes, D. L. (2021). Complementary syntheses giving access to a full suite of differentially substituted phthalocyanine‐porphyrin hybrids. Angewandte Chemie International Edition, 60(14), 7632-7636. https://doi.org/10.1002/anie.202016596
Lloyd, B. P., Bartlett, P. N., & Wood, R. (2021). Complete electrolytic plastron recovery in a low drag superhydrophobic surface. ACS Omega, 6(5), 3483–3489. https://doi.org/10.1021/acsomega.0c03466
Montis, R., Fusaro, L., Falqui, A., Hursthouse, M., Tumanov, N., Coles, S. J., Threlfall, T. L., Horton, P., Sougrat, R., Lafontaine, A., Coquerel, G., & Rae, A. D. (2021). Complex structures arising from the self-assembly of a simple organic salt. Nature, 590(7845), 275-278. https://doi.org/10.1038/s41586-021-03194-y
Devitt, G., Crisford, A., Rice, W., Weismiller, H. A., Fan, Z., Commins, C., Hyman, B. T., Margittai, M., Mahajan, S., & Mudher, A. (2021). Conformational fingerprinting of tau variants and strains by Raman spectroscopy. RSC Advances, 11(15), 8899-8915 . https://doi.org/10.1039/d1ra00870f
Huang, H., Nassr, A. B. A. A., Celorrio, V., Gianolio, D., Hardacre, C., Brett, D. J. L., & Russell, A. E. (2021). Contrasting the EXAFS obtained under air and H₂environments to reveal details of the surface structure of Pt-Sn nanoparticles. Physical Chemistry Chemical Physics, 23(20), 11738-11745. https://doi.org/10.1039/d1cp00979f
Huang, H., Nassr, A. B. A. A., Celorrio, V., Gianolio, D., Hardacre, C., Brett, D. J. L., & Russell, A. E. (2021). Contrasting the EXAFS obtained under air and H2 environments to reveal details of the surface structure of Pt-Sn nanoparticles. Physical Chemistry Chemical Physics, 2021(23), 11738 - 11745.
Yu, S., Kupryakov, A., Lewis, J. EM., Martí-Centelles, V., Goldup, S., Pozzo, J-L., Jonusauskas, G., & McClenaghan, N. D. (2021). Damming an electronic energy reservoir: ion-regulated electronic energy shuttling in a [2]rotaxane. Chemical Science, 12(26), 9196-9200. https://doi.org/10.1039/D1SC02225C
Foster, A. D., Chung, C., Hann, M. M., Simpson, G. L., & Tavassoli, A. (2021). Development of a fluorescent three‐hybrid system for the identification of protein‐protein associators. Peptide Science, 113(1), [e24178]. https://doi.org/10.1002/pep2.24178
Celorrio, V., Tiwari, D., Calvillo, L., Leach, A., Huang, H., Granozzi, G., Alonso, J. A., Aguadero, A., Pinacca, R. M., Russell, A. E., & Fermin, D. J. (2021). Electrocatalytic site activity enhancement via orbital overlap in A₂MnRuO₇(A = Dy³⁺, Ho³⁺, and Er³⁺) pyrochlore nanostructures. ACS Applied Energy Materials, 4(1), 176-185. https://doi.org/10.1021/acsaem.0c02060
Rowden, B., & Garcia-Araez, N. (2021). Estimating lithium-ion battery behavior from half-cell data. Energy Reports, 7(2), 97-103. https://doi.org/10.1016/j.egyr.2021.02.048
Mathas, D., Holweger, W., Wolf, M., Bohnert, C., Bakolas, V., Procelewska, J., Wang, L., Bair, S., & Skylaris, C-K. (2021). Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2. Tribology Transactions. https://doi.org/10.1080/10402004.2021.1922790, https://doi.org/10.1080/10402004.2021.1922790
Vecten, S., Wilkinson, M., Bimbo, N., Dawson, R., & Herbert, B. M. J. (2021). Experimental investigation of the temperature distribution in a microwave-induced plasma reactor. Fuel Processing Technology, 212, [106631]. https://doi.org/10.1016/j.fuproc.2020.106631
Scott, A. J., Vallejo, J., Sarkar, A., Smythe, L., Martí, E. R., Nichol, G. S., Klooster, W., Coles, S. J., Murrie, M., Rajaraman, G., Piligkos, S., Lusby, P. J., & Brechin, E. K. (2021). Exploiting host–guest chemistry to manipulate magnetic interactions in metallosupramolecular M4L6 tetrahedral cages. Chemical Science, 2021(12), 5134-5142. https://doi.org/10.1039/D1SC00647A
Yang, S., & Day, G. M. (2021). Exploration and optimization in crystal structure prediction: combining basin hopping with quasi-random sampling. Journal of Chemical Theory and Computation, 17(3), 1988-1999. https://doi.org/10.1021/acs.jctc.0c01101
Li, H., Lampkin, J., & Garcia-Araez, N. (2021). Facilitating charge reactions in Al-S batteries with redox mediators. ChemSusChem. https://doi.org/10.1002/cssc.202100973
Concilio, M. G., Soundararajan, M., Frydman, L., & Kuprov, I. (2021). High‐field solution state DNP using cross‐correlations. Journal of Magnetic Resonance, 326, [106940]. https://doi.org/10.1016/j.jmr.2021.106940
Meazza, M., & Rios, R. (2021). Highly regio- and enantioselective organocatalytic γ-allylic alkylation of quinolines. Advanced Synthesis and Catalysis, 363(5), 1341-1345. https://doi.org/10.1002/adsc.202001213
Vecten, S., Wilkinson, M., Bimbo, N., Dawson, R., & Herbert, B. M. J. (2021). Hydrogen-rich syngas production from biomass in a steam microwave-induced plasma gasification reactor. Bioresource Technology, 337, [125324]. https://doi.org/10.1016/j.biortech.2021.125324
Perry, S., Mavrikis, S., Wegener, M., Nazarovs, P., Wang, L., & Ponce De Leon, C. (2021). Hydrophobic thiol coatings to facilitate a triphasic interface for carbon dioxide reduction to ethylene at gas diffusion electrodes. Faraday Discussions. https://doi.org/10.1039/D0FD00133C
Robertson, T. B. R., Gilbert, N., Sutcliffe, O. B., & Mewis, R. E. (2021). Hyperpolarisation of mirfentanil by SABRE in the presence of heroin. Chemphyschem, 22(11), 1059-1064. https://doi.org/10.1002/cphc.202100165
Levitt, M. H., & Bengs, C. (2021). Hyperpolarization and the physical boundary of Liouville space. Magnetic Resonance, 2(1), 395-407. https://doi.org/10.5194/mr-2-395-2021
Shugai, A., Nagel, U., Murata, Y., Li, Y., Mamone, S., Krachmalnicoff, A., Alom, S., Whitby, R. J., Levitt, M. H., & Rõõm, T. (2021). Infrared spectroscopy of an endohedral water in fullerene. Journal of Chemical Physics, 154(12), [124311]. https://doi.org/10.1063/5.0047350
He, D., Zhao, C., Chen, L., Little, M. A., Chong, S. Y., Clowes, R., Katherine, M., Mark G., R., Day, G. M., Liu, M., & Cooper, A. I. (Accepted/In press). Inherent ethyl acetate selectivity in a trianglimine molecular solid. Chemistry - A European Journal.
Lizio, M. G., Campana, M., De Poli , M., Jefferies, D. F., Cullen, W., Andrushchenko, V., Chmel, N. P., Bouř, P., Khalid, S., Clayden, J., Blanch, E., Rodger, A., & Webb, S. J. (2021). Insight into mechanism of action and peptide-membrane interactions of Aib-rich peptides: multi-technique experimental and theoretical analysis. ChemBioChem, 22(9), 1656-1667. https://doi.org/10.1002/cbic.202000834
Mapp, L. K., Cadden, J., Klooster, W., Aitipamula, S., & Coles, S. J. (2021). Insights into the structure-property relationship of pharmaceutical co-crystals: charge density and quantum chemical approaches. Journal of Molecular Structure, 1224, [129270]. https://doi.org/10.1016/j.molstruc.2020.129270
Birkin, P. R., Lear, R., Webster, L., Powell, L., & Martin, H. L. (2021). In-situ detection of single particle impact, erosion/corrosion and surface roughening. Wear, 464-465, [203527]. https://doi.org/10.1016/j.wear.2020.203527
Stuikys, A., Zaghari, B., & Sykulski, J. K. (2021). Instantaneous electromagnetic torque waveform calculations for switched reluctance machines exploiting vector analysis. IEEE Transactions on Magnetics, 57(1), [9241795]. https://doi.org/10.1109/TMAG.2020.3034565, https://doi.org/10.1109/TMAG.2020.3034565
Sun, Y., Fang, H., Lin, X., Wang, X., Chen, G., Wang, X., Tian, Z., Yang, L., Utz, M., & Cao, X. (2021). Kinetic Investigation of a Cucurbit[7]uril-Based Pseudo[6]rotaxane System by Microfluidic NMR. CCS Chemistry. https://doi.org/10.31635/ccschem.021.202100773
Sun, Y., Fang, H., Lin, X., Wang, X., Chen, G., Wang, X., Tian, Z., Yang, L., Utz, M., & Cao, X. (2021). Kinetic investigation of a cucurbit[7]uril-based pseudo[6]rotaxane system by microfluidic nuclear magnetic resonance. Chemistry, 2021(3), 948–956. https://doi.org/10.31635/ccschem.021.202100773
Bimbo, N., Smith, J. P., Aggarwal, H., Physick, A. J., Pugsley, A., Barbour, L. J., Ting, V. P., & Mays, T. J. (2021). Kinetics and enthalpies of methane adsorption in microporous materials AX-21, MIL-101 (Cr) and TE7. Chemical Engineering Research and Design, 169, 153-164. https://doi.org/10.1016/j.cherd.2021.03.003
Mei, X., Dai, Z., Darby, S. E., Zhang, M., Cai, H., Wang, J., & Wei, W. (2021). Landward shifts of the maximum accretion zone in the tidal reach of the Changjiang estuary following construction of the Three Gorges Dam. Journal of Hydrology, 592, [125789]. https://doi.org/10.1016/j.jhydrol.2020.125789
Noori, Y., Abdelazim, N., Thomas, S., Greenacre, V., Han, Y., Smith, D., Piana, G. M., Zhelev, N., Hector, A. L., Beanland, R., Reid, G., Bartlett, P. N., & De Groot, K. (2021). Lateral growth of MoS2 2D material semiconductors over an insulator via electrodeposition. Advanced Electronic Materials, 1-8. [2100419]. https://doi.org/10.1002/aelm.202100419
Robinson, F., Newbrook, D. W., Curran, P., De Groot, K., Hardie, D., Hector, A. L., Huang, R., & Reid, G. (2021). Low temperature CVD of thermoelectric SnTe thin films from the single source precursor, [nBu3Sn(TenBu)]. Dalton Transactions, 50(3), 998-1006. https://doi.org/10.1039/D0DT03760E
Mao, D., Griffin, J. M., Dawson, R., Fairhurst, A., & Bimbo, N. (2021). Metal organic frameworks for hydrogen purification. International Journal of Hydrogen Energy, 46(45), 23380-23405. https://doi.org/10.1016/j.ijhydene.2020.12.181
Plata, M., Hale, W. G., Sharma, M., Werner, J., & Utz, M. (2021). Microfluidic platform for serial mixing experiments with in operando nuclear magnetic resonance spectroscopy. Lab on a Chip, 21(8), 1598-1603. https://doi.org/10.1039/D0LC01100B
Thiele, C. J., Hudson, M., Russell, A. E., Saluveer, M., & Sidaoui-Haddad, G. (2021). Microplastics in fish and fishmeal: an emerging environmental challenge? Scientific Reports, 11(1), [2045]. https://doi.org/10.1038/s41598-021-81499-8
George, M. R., Critchley, P. E., Whitehead, G. F. S., Bailey, A., Cuda, F., Murdin, B. N., Grossel, M., & Curry, R. J. (2021). Modified pyridine-2,6-dicarboxylate acid ligands for sensitization of near-infrared luminescence from lanthanide ions (Ln3+ = Pr3+, Nd3+, Gd3+, Dy3+, Er3+). Journal of Luminescence, 230, [117715]. https://doi.org/10.1016/j.jlumin.2020.117715
Pinto, É. S. M., Feltes, B. C., Pedebos, C., & Dorn, M. (2021). Modifying the catalytic preference of alpha-amylase toward n-alkanes for bioremediation purposes using in silico strategies. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.26562
Sharma, A., Goring, A. L., Johnson, P., Boyde, A., Emery, R. J., Hesse, E., Olsen, B., Pitsillides, A. A., Oreffo, R., Mahajan, S., & Clarkin, C. (Accepted/In press). Multiscale molecular profiling of pathological bone resolves sexually dimorphic control of extracellular matrix composition. Disease Models and Mechanisms, 14(3), [dmm048116]. https://doi.org/10.1242/dmm.048116
Robinson, F., Curran, P. J., De Groot, K., Hardie, D., Hector, A. L., Holloway, K., Huang, R., Newbrook, D. W., & Reid, G. (2021). nBu2Sn(SnBu)2 and nBu3SnEnBu (E = S or Se) - effective single source precursors for the CVD of SnS and SnSe thermoelectric thin films. Materials Advances. https://doi.org/10.1039/D1MA00331C
Al-Taie, Z. S., Anderson, J. M., Bischoff, L., Christensen, J., Coles, S. J., Froom, R., Gibbard, M. E., Jones, L. F., De Kleijne, F. F. J., Murphy, P. J., & Thompson, E. C. (2021). N-carbamate protected amino acid derived guanidine organocatalysts. Tetrahedron, 89, [132093]. https://doi.org/10.1016/j.tet.2021.132093
Turner, S. S., Daniell, J., Akutsu, H., Horton, P. N., Coles, S. J., & Schünemann, V. (2021). New spin-crossover compounds containing the [ni(Mnt)] anion (mnt = maleonitriledithiolate). Magnetochemistry, 7(5), 72. https://doi.org/10.3390/magnetochemistry7050072
Dagys, L., Jagtap, A. P., Korchak, S., Mamone, S., Saul, P., Levitt, M. H., & Glöggler, S. (2021). Nuclear hyperpolarization of (1-¹³C)-pyruvate in aqueous solution by proton-relayed side-Arm hydrogenation. Analyst, 146(5), 1772-1778. https://doi.org/10.1039/d0an02389b
Moysiadi, A., Giustiniano, F., Hall, A. MR., Cartlidge, T. A. A., Brown, L. J., & Pileio, G. (Accepted/In press). Nuclear spin relaxation of longitudinal and singlet order in liquid-CO₂ solutions. Frontiers in Chemistry, 9, [668044]. https://doi.org/10.3389/fchem.2021.668044
Priyadarshini, M., Acharyya, J. N., Mahajan, S., & Prakash, G. V. (2021). Optical nonlinearities in chemically synthesized and femtosecond laser fabricated gold nanoparticle colloidal solutions. Optics & Laser Technology, 139, [107008]. https://doi.org/10.1016/j.optlastec.2021.107008
Formánek, B., Šeferna, V., Meazza, M., Rios, R., Patil, M., & Veselý, J. (2021). Organocatalytic amination of pyrazolones with azodicarboxylates: scope and limitations. European Journal of Organic Chemistry, 2021(17), 2362-2366. https://doi.org/10.1002/ejoc.202100167
Minns, R., Downes-Ward, B. R., Warne, E., Woodhouse, J., Parkes, M., Springate, E., Pearcy, P., Zhang, Y., Karras, G., Wyatt, A., & Chapman, R. (2021). Photodissociation dynamics of methyl iodide across the A-band probed by femtosecond extreme ultraviolet photoelectron spectroscopy. Journal of Physics B: Atomic and Molecular Physics. https://doi.org/10.1088/1361-6455/ac08f3
Maughan, P. A., Bouscarrat, L., Seymour, V., Shao, S., Haigh, S. J., Dawson, R., Tapia-Ruiz, N., & Bimbo, N. (2021). Pillared Mo2TiC2 MXene for high-power and long-life lithium and sodium-ion batteries. Nanoscale Adv., 3(11), 3145-3158. https://doi.org/10.1039/D1NA00081K
Verma, P., Mori, K., Kuwahara, Y., Raja, R., & Yamashita, H. (2021). Plasmonic nanocatalysts for visible-NIR light induced hydrogen generation from storage materials. Materials Advances, 2(3), 880-906. https://doi.org/10.1039/D0MA00761G
Hammer, B., Perunthadambil Kadalayil, L., Boateng, E., Buschmann, D., Rezwan, F. I., Wolff, M., Reuter, S., Bartel, S., Knudsen, T. M., Svanes, C., Holloway, J. W., & Krauss-etschmann, S. (2021). Preconceptional smoking alters spermatozoal miRNAs of murine fathers and affects offspring’s body weight. International Journal of Obesity, 45(7), 1623-1627. https://doi.org/10.1038/s41366-021-00798-2
Jakdetchai, O., Eberhardt, P., Asido, M., Kaur, J., Kriebel, C. N., Mao, J., Leeder, A. J., Brown, L. J., Brown, R. C. D., Becker-Baldus, J., Bamann, C., Wachtveitl, J., & Glaubitz, C. (Accepted/In press). Probing the photointermediates of light-driven sodium ion pump KR2 by DNP-enhanced solid-state NMR. Science Advances.
Gundelach, L., Skylaris, C-K., Fox, T., & Tautermann, C. S. (2021). Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional. Physical Chemistry Chemical Physics, 23(15), 9381-9393. https://doi.org/10.1039/D1CP00206F
Knecht, S., Blanchard, J. W., Barskiy, D., Cavallari, E., Dagys, L., Van Dyke, E., Tsukanov, M., Bliemel, B., Münnemann, K., Aime, S., Reineri, F., Levitt, M. H., Buntkowsky, G., Pines, A., Blümler, P., Budker, D., & Eills, J. (2021). Rapid hyperpolarization and purification of the metabolite fumarate in aqueous solution. Proceedings of the National Academy of Sciences, 118(13), 1-6. [e2025383118]. https://doi.org/10.1073/pnas.2025383118
Celorrio, V., Leach, A. S., Huang, H., Hayama, S., Freeman, A., Inwood, D. W., Fermin, D. J., & Russell, A. E. (Accepted/In press). Relationship between Mn oxidation state changes and oxygen reduction activity in (La,Ca)MnO3 as probed by in situ XAS and XES. ACS Catalysis, 11, 6431-6439. https://doi.org/10.1021/acscatal.1c00997
Cirulli, M., Salvadori, E., Zhang, Z., Dommett, M., Tuna, F., Bamberger, H., Lewis, J., Kaur, A., Tizzard, G., Van Slageren, J., Crespo-otero, R., Goldup, S. M., & Roessler, M. (2021). Rotaxane coII complexes as field‐induced single‐ion magnets. Angewandte Chemie International Edition, 60(29), 16051-16058. https://doi.org/10.1002/anie.202103596
Takahashi, T., Herdzik, K. P., Bourdakos, K., Read, J. A., & Mahajan, S. (Accepted/In press). Selective imaging of microplastic and organic particles in flow by multimodal coherent anti-Stokes Raman scattering and two-photon excited autofluorescence analysis. Analytical Chemistry.
Suruzhon, M., Bodnarchuk, M. S., Ciancetta, A., Viner, R., Wall, I. D., & Essex, J. W. (2021). Sensitivity of binding free energy calculations to initial protein crystal structure. Journal of Chemical Theory and Computation, 17(3), 1806-1821. https://doi.org/10.1021/acs.jctc.0c00972
Melchiorre, G., Nelder, C., Brown, L. J., Dumez, J-N., & Pileio, G. (2021). Single-scan measurements of nuclear spin singlet order decay rates. Physical Chemistry Chemical Physics, 23(16), 9851-9859. https://doi.org/10.1039/D1CP00807B
Troup, R. I., Jeffries, B. F. J., El Bekri-Saudain, R. B. T., Georgiou, E., Fish, J., Scott, J. S., Chiarparin, E., Fallan, C., & Linclau, B. (2021). Skipped fluorination motifs: synthesis of building blocks, and comparison of lipophilicity trends with vicinal and isolated fluorination motifs. Journal of Organic Chemistry, 86(2), 1882–1900. https://doi.org/10.1021/acs.joc.0c02810
Razafindrainibe, F., Voros, C., Yerri, J., Nimmakayala Reddy, M. N. R., Tissier, A., Mardy, K., Reihanian-Hadany, N., Brown, R. C. D., & Baati, R. (2021). Sonogashira cross-coupling reaction of romocyanofluoro pyridine nuclei: access to 5- and 6-alkynylfluoropyridinamidoximes scaffolds. European Journal of Organic Chemistry. https://doi.org/10.1002/ejoc.202100563
Ostrowska, S. J., Rana, A., & Utz, M. (2021). Spatially resolved Kinetic Model of Parahydrogen Induced Polarisation (PHIP) in a microfluidic chip. ChemPhysChem. https://doi.org/10.1002/cphc.202100135
Yilmaz, I., Acar, N. S., Coles, S. J., Pekdemir, F., & Şengül, A. (2021). Spectroscopic, structural and DFT studies of luminescent Pt(II) and Ag(I) complexes with an asymmetric 2,2'-bipyridine chelating ligand. Journal of Molecular Structure, 1223, 1-10. [129271]. https://doi.org/10.1016/j.molstruc.2020.129271
Gualandi, L., Franchi, P., Mezzina, E., Goldup, S., & Lucarini, M. (2021). Spin-labelled mechanically interlocked molecules as models for the interpretation of biradical EPR spectra. Chemical Science, 12(24), 8385-8393. https://doi.org/10.1039/D1SC01462E
Mann, D., Fan, J., Somboon, K., Farrell, D. P., Muenks, A., Tzokov, S. B., DiMaio, F., Khalid, S., Miller, S. I., & Bergeron, J. R. C. (2021). Structure and lipid dynamics in the maintenance of lipid asymmetry inner membrane complex of A. baumannii. Communications Biology, 4(1), [817]. https://doi.org/10.1038/s42003-021-02318-4
York, A., Lloyd, A. J., del Genio, C. I., Shearer, J., Hinxman, K. J., Fritz, K., Fulop, V., Dowson, C. G., Khalid, S., & Roper, D. I. (2021). Structure-based modeling and dynamics of MurM, a Streptococcus pneumoniae penicillin resistance determinant present at the cytoplasmic membrane. Structure, 29(7), 731-742. https://doi.org/10.1016/j.str.2021.03.001
Meazza, M., Cruz, C. M., Ortuño, A. M., Cuerva, J. M., Crovetto, L., & Rios, R. (2021). Studying the reactivity of alkyl substituted BODIPY. First enantioselective addition of BODIPY to MBH carbonates. Chemical Science, 12(12), 4503-4508. https://doi.org/10.1039/D0SC06574A
Johnson, P., Karvounis, A., Singh, H. J., Brereton, C. J., Bourdakos, K., Lunn, K., Roberts, J. J. W., Davies, D., Muskens, O., Jones, M., & Mahajan, S. (Accepted/In press). Super-resolved polarisation-enhanced second harmonic generation for direct imaging of nanoscale changes in collagen architecture. Optica.
Nyathi, T. M., Fadlalla, M. I., Fischer, N., York, A. P. E., Olivier, E. J., Gibson, E. K., Wells, P. P., & Claeys, M. (2021). Support and gas environment effects on the preferential oxidation of carbon monoxide over Co₃O₄ catalysts studied in situ. Applied Catalysis B: Environmental, 297, [120450]. https://doi.org/10.1016/j.apcatb.2021.120450
Pu, Y., Celorrio, V., Stockmann, J. M., Sobol, O., Sun, Z., Wang, W., Lawrence, M. J., Radnik, J., Russell, A. E., Hodoroaba, V-D., Huang, L., & Rodriguez, P. (Accepted/In press). Surface galvanic formation of Co-OH on Birnessite and its catalytic activity for the oxygen evolution reaction. Journal of Catalysis.
Picci, G., Milia, J., Aragoni, M. C., Arca, M., Coles, S. J., Garau, A., Lippolis, V., Montis, R., Orton, J., & Caltagirone, C. (2021). Switching-on fluorescence by copper (II) and basic anions: A case study with a pyrene-functionalized squaramide. Molecules, 26(5), [1301]. https://doi.org/10.3390/molecules26051301
Jose, A., Tareque, R. K., Mortensen, M., Legay, R., Coles, S. J., Tizzard, G. J., Greenland, B. W., Smart, T. G., Bagley, M. C., & Spencer, J. (2021). Synthesis and biological evaluation of benzodiazepines containing a pentafluorosulfanyl group. Tetrahedron, 85, [132020]. https://doi.org/10.1016/j.tet.2021.132020
Durran, S. E., Elsegood, M. R. J., Noble, T. A., Smith, M. B., Gelbrich, T., Hursthouse, M., & Light, M. (Accepted/In press). Synthesis and characterisation of transition metal omplexes of a novel 1,5‐benzodiazepine‐functionalised tertiary phosphine. European Journal of Inorganic Chemistry, 2021(23), 2274-2280. https://doi.org/10.1002/ejic.202100236
Wheatley, D., Fontenelle, C. Q., Kuppala, R. K. K., Szpera, R., Briggs, E. L., Vendeville, J. B., Wells, N. J., Light, M., & Linclau, B. (2021). Synthesis and structural characteristics of all mono- and difluorinated 4,6-dideoxy-d-xylo-hexopyranoses. Journal of Organic Chemistry, 86(11), 7725–7756. https://doi.org/10.1021/acs.joc.1c00796
Collin, D. E., Kovacic, K., Light, M., & Linclau, B. (2021). Synthesis of ortho-functionalized 1,4-cubanedicarboxylate derivatives through photochemical chlorocarbonylation. Organic Letters, 23(13). https://doi.org/10.1021/acs.orglett.1c01702
Smith, D., Levason, W., Powell, J., & Reid, G. (2021). Synthesis, properties and structural features of molybdenum(V) oxide trichloride complexes with neutral chalcogenoether ligands. Dalton Transactions, 50(12), 4380-4389. https://doi.org/10.1039/D1DT00038A
Becker-Baldus, J., Leeder, A. J., Brown, L. J., Brown, R. C. D., Bamann, C., & Glaubitz, C. (2021). The Desensitized Channelrhodopsin-2 Photointermediate Contains 13-cis,15-syn retinal schiff base. Angewandte Chemie International Edition, 60(30), 16442-16447. https://doi.org/10.1002/anie.202015797
Rodriguez Martinez, O., & Denuault, G. (2021). The electron transfer kinetics of adsorbed species derived by sampled current voltammetry. Journal of Electroanalytical Chemistry, 882, [115021]. https://doi.org/10.1016/j.jelechem.2021.115021
Pedebos, C., Smith, I. P. S., Boags, A., & Khalid, S. (2021). The hitchhiker's guide to the periplasm: unexpected molecular interactions of polymyxin B1 in E. coli. Structure, 29(5), 1-16. https://doi.org/10.1016/j.str.2021.01.009
Greenacre, V., Levason, W., Powell, J., Reid, G., & Smith, D. (2021). The reactions of MoOCl4 with neutral Group 15 and 16 ligands and a re-investigation of some N-donor ligand complexes of MoOCl3. Polyhedron, 204, [115262]. https://doi.org/10.1016/j.poly.2021.115262
Kimpton, H. J., Zhang, X., & Stulz, E. (Accepted/In press). The temperature stability and development of a broadband silver nanofluid for solar thermal applications. Energy Reports.
Zhang, M., Dai, Z., Bouma, T. J., Bricker, J., Townend, I., Wen, J., Zhao, T., & Cai, H. (2021). Tidal-flat reclamation aggravates potential risk from storm impacts. Coastal Engineering, 166, [103868]. https://doi.org/10.1016/j.coastaleng.2021.103868
Minns, R., Warne, E. M., Smith, A. D., Horke, D., Springate, E., Jones, A., Cacho, C., & Chapman, R. (2021). Time resolved detection of the S(¹D) product of the UV induced dissociation of CS2. The Journal of Chemical Physics, 154(3), [034302]. https://doi.org/10.1063/5.0035045
Patra, B., Sharma, M., Hale, W. G., & Utz, M. (2021). Time-resolved non-invasive metabolomic monitoring of a single cancer spheroid by microfluidic NMR. Scientific Reports, 11(1), [53].
Rattu, P., Belzunces, B., Haynes, T., Skylaris, C-K., & Khalid, S. (2021). Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions. Nanoscale, 13(3), 1673-1679. https://doi.org/10.1039/D0NR04890A
Soldevila-Sanmartín, J., Ruiz, E., Choquesillo-Lazarte, D., Light, M., Viñas, C., Teixidor, F., Núñez, R., Pons, J., & Planas, J. G. (2021). Tuning the architectures and luminescence properties of Cu(I) compounds of phenyl and carboranyl pyrazoles: the impact of 2D versus 3D aromatic moieties in the ligand backbone. Journal of Materials Chemistry C, 9(24), 7643-7657. https://doi.org/10.1039/D1TC01395E
Choubeu, C. M. N., Ndosiri , B. N., Vezin, H., Minaud, C., Orton, J., Coles, S. J., & Nenwa, J. (2021). Two isostructural oxalato-bridged dimetallic heptanuclear [Ba^II₃M^III₄] complexes (M = Cr; Fe) associated with 3-aminopyridinium cations: Synthesis, crystal structure and magnetic properties. Polyhedron, 193, [114885]. https://doi.org/10.1016/j.poly.2020.114885
Kyrimis, S., Potter, M. E., Raja, R., & Armstrong, L-M. (2021). Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics. Faraday Discussions. https://doi.org/10.1039/D0FD00136H
Rajamalli, P., Rizzi, F., Li, W., Jinks, M. A., Kumar Gupta, A., Laidlaw, B. A., Samuel, I. D. W., Penfold, T. J., Goldup, S., & Zysman-Coleman, E. (2021). Using the mechanical bond to tune the performance of a thermally activated delayed fluorescence emitter. Angewandte Chemie International Edition, 60(21), 12066-12073. https://doi.org/10.1002/anie.202101870
Arumugam, S., Pearce, J. E., Charlton, M., Tudor, J., Harrowven, D. C., & Beeby, S. (2021). Visible and ultraviolet Light emitting electrochemical cells realised on woven textiles. Proceedings, 68 (1)(9). https://doi.org/10.3390/proceedings2021068009
Vig, A., Poulter, J. A., Ottaviani, D., et al., & Genomics England Research Consortium (2020). DYNC2H1 hypomorphic or retina-predominant variants cause nonsyndromic retinal degeneration. Genetics in Medicine, 22(12), 2041-2051. https://doi.org/10.1038/s41436-020-0915-1
Davitt, F., Stokes, K., Collins, T. W., Roldan-Gutierrez, M., Robinson, F., Geaney, H., Biswas, S., Chan, S. L. Y., Ryan, K. M., Reid, G., & Holmes, J. D. (2020). 2D SnSe nanonetworks; growth and evaluation for Li-ion battery applications. ACS Applied Energy Materials.
Moxley-Paquette, V., Lane, D., Soong, R., Ning, P., Bastawrous, M., Wu, B., Pedram, M. Z., Talukder, M. A. H., Ghafar-Zadeh, E., Zverev, D., Martin, R., Macpherson, B., Vargas, M., Schmidig, D., Graf, S., Frei, T., Al Adwan-Stojilkovic, D., De Castro, P., Busse, F., ... Simpson, A. J. (2020). 5-axis CNC micro-milling for rapid, cheap and background free NMR micro-coils. Analytical Chemistry. https://doi.org/10.1021/acs.analchem.0c03126
Asquith, C. R. M., & Tizzard, G. J. (2020). 6-bromo-n-(3-(difluoromethyl)phenyl)quinolin-4-amine. Molbank, 2020(4), 1-7. [M1161]. https://doi.org/10.3390/M1161
Secker, T. J., Leighton, T., Offin, D., Birkin, P. R., Herve, R., & Keevil, C. (2020). A cold water, ultrasonic activated stream efficiently removes proteins and prion-associated amyloid from surgical stainless steel: ultrasonic water stream for surgical decontamination. Journal of Hospital Infection, 106(4), 649-656. https://doi.org/10.1016/j.jhin.2020.09.021
Craig, B., Skylaris, C-K., Schoetz, T., & Ponce De Leon Albarran, C. (2020). A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries. Energy Reports, 6(5), 198-208. https://doi.org/10.1016/j.egyr.2020.03.025
Khalid, S., & Newstead, S. (2020). A computational swiss army knife approach to unravelling the secrets of proton movement through SERCA. Biophysical Journal, 119(5), 890-891. https://doi.org/10.1016/j.bpj.2020.07.028
Lampkin, J., Li, H., Furness, L., Raccichini, R., & Garcia-Araez, N. (2020). A critical evaluation of electrode thickness effects and side reactions on electrolytes for aluminium-sulfur batteries. ChemSusChem. https://doi.org/10.1002/cssc.202000447
Folgueiras Amador, A., Teuten, A. E., Pletcher, D., & Brown, R. C. D. (2020). A design of flow electrolysis cell for ‘Home’ fabrication. Reaction Chemistry & Engineering, 5(4), 712-718. https://doi.org/10.1039/D0RE00019A
García de la Concepción, J., Ávalos, M., Jiménez, J. L., Cintas, P., & Light, M. (2020). A fully diastereoselective oxidation of a mesoionic dipole with triplet molecular oxygen. Organic & Biomolecular Chemistry, 18(32), 6328-6339. https://doi.org/10.1039/D0OB01428A
Meddings, N., Judez, X., Li, C., & Garcia-Araez, N. (2020). A highly sensitive electrochemical sensor of polysulfides in polymer lithium-sulfur batteries. Journal of the Electrochemical Society, 167(8), [080520]. https://doi.org/10.1149/1945-7111/ab8ce9
Gan, L., Chidambaram, A., Fonquernie, P. G., Light, M., Choquesillo-Lazarte, D., Huang, H., Solano, E., Fraile, J., Viñas, C., Teixidor, F., Navarro, J. A. R., Stylianou, K. C., & Planas, J. G. (2020). A highly water stable meta-carborane based copper-metal-organic framework for efficient high-temperature butanol separation. Journal of the American Chemical Society, 142(18), 8299-8311. https://doi.org/10.1021/jacs.0c01008
Bengs, C., & Levitt, M. H. (2020). A master equation for spin systems far from equilibrium. Journal of Magnetic Resonance, 310, [106645]. https://doi.org/10.1016/j.jmr.2019.106645
Pettersen, A., Putra , O. D., Light, M., & Namatame, Y. (2020). A peculiar dehydration and solid–solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations. CrystEngComm, 22(43), 7280-7289. https://doi.org/10.1039/D0CE00276C
Burns, J. R., Wood, J. W., & Stulz, E. (2020). A porphyrin-DNA chiroptical molecular ruler with base pair resolution. Frontiers in Chemistry, 8, [113]. https://doi.org/10.3389/fchem.2020.00113
Coles, S. J., & Threlfall, T. L. (2020). A practical guide to the measurement of turbidity curves of cooling crystallisations from solution. CrystEngComm, 22(10), 1865-1874. https://doi.org/10.1039/C9CE01622H
Jackson, C., Smith, G. T., Mpofu, N., Dawson, J. M. S., Khoza, T., September, C., Taylor, S. M., Inwood, D. W., Leach, A., Kramer, D., Russell, A. E., Kucernak, A. R., & Levecque, P. (2020). A quick and versatile one step metal–organic chemical deposition method for supported Pt and Pt-alloy catalysts. RSC Advances, 2020(34), 19982–19996. https://doi.org/10.1039/D0RA03001E
Rowden, B., & Garcia-Araez, N. (2020). A review of gas evolution in lithium ion batteries. Energy Reports, 6, Suppl. 5, 10-18. https://doi.org/10.1016/j.egyr.2020.02.022
Boyd, T. M., Tegner, B. E., Tizzard, G. J., Martínez-Martínez, A. J., Neale, S. E., Hayward, M. A., Coles, S. J., Macgregor, S. A., & Weller, A. S. (2020). A structurally characterized cobalt(I) σ–alkane complex. Angewandte Chemie International Edition, 59(15), 6177-6181. https://doi.org/10.1002/anie.201914940
Jeffries, B. F. J., Wang, Z., Felstead, H. R., Le Questel, J-Y., Scott, J., Chiarparin, E., Graton, J., & Linclau, B. (2020). A systematic investigation of lipophilicity modulation by aliphatic fluorination motifs. Journal of Medicinal Chemistry, 63(3), 1002-1031. https://doi.org/10.1021/acs.jmedchem.9b01172
Pileio, G., Hall, A. MR., & Cartlidge, D. (2020). A temperature-controlled sample shuttle for field-cycling NMR. Journal of Magnetic Resonance, 317, [106778]. https://doi.org/10.1016/j.jmr.2020.106778
Mayen, L., Jensen , N. D., Desbord , M., Laurencin, D., Bonhomme, C., Smith, M., Porcher , F., Elkaim, E., Charvillat , C., Gras , P., Rey, C., Soulié , J., & Combes, C. (2020). Advances in the synthesis and structure of α-canaphite: a multitool and multiscale study. CrystEngComm, 22(18), 3130-3143. https://doi.org/10.1039/D0CE00132E
Bowker, M., Hellier, P., Decarolis, D., Gianolio, D., Mohammed, K. M. H., Stenner, A., Huthwelker, T., & Wells, P. P. (2020). Al-doped Fe₂O₃as a support for molybdenum oxide methanol oxidation catalysts. Physical Chemistry Chemical Physics, 22(34), 18911-18918. https://doi.org/10.1039/d0cp01192d
Rodin, B. A., Bengs, C., Kiryutin, A. S., Sheberstov, K. F., Brown, L., Brown, R., Yurkovskaya, A. V., Ivanov, K. L., & Levitt, M. H. (2020). Algorithmic cooling of nuclear spins using long-lived singlet order. Journal of Chemical Physics, 152(16), 1-16. https://doi.org/10.1063/5.0006742
Cui, P., Grape, E. S., Spackman, P., Wu, Y., Clowes, R., Day, G. M., Inge, A. K., Little, M. A., & Cooper, A. I. (2020). An expandable hydrogen-bonded organic framework characterized by three-dimensional electron diffraction. Journal of the American Chemical Society, 142(29), 12743-12750. https://doi.org/10.1021/jacs.0c04885
Vidali, V. P., Canko, A., Peroulias, A. D., Georgas, E. T., Bouzas, E., Herniman, J. M., & Couladouros, E. A. (2020). An improved biomimetic formal synthesis of abyssomicin C and atrop-abyssomicin C. European Journal of Organic Chemistry, 2020(29), 4547-4557. https://doi.org/10.1002/ejoc.202000671
Hamar Reksten, A., Russell, A. E., Richardson, P., Thompson, S., Mathisen, K., Seland, F., & Sunde, S. (2020). An in situ XAS study of high surface-area IrO2 produced by the polymeric precursor synthesis. Physical Chemistry Chemical Physics, 22(34), 18868-18881. https://doi.org/10.1039/D0CP00217H
Dong, J., Wei, L., Chen, X., Duan, Z., & Lu, Y. (2020). An instrument variable based algorithm for estimating cross-correlated hydrological remote sensing errors. Journal of Hydrology, 581, 1-9. [124413]. https://doi.org/10.1016/j.jhydrol.2019.124413
Bacanu, G. R., Rantaharju, J., Hoffman, G., Walkey, M., Bloodworth, S., Concistre, M., Whitby, R. J., & Levitt, M. H. (2020). An internuclear J-coupling of ³He induced by molecular conﬁnement. Journal of the American Chemical Society, 142(40), 16926–16929. https://doi.org/10.1021/jacs.0c08586
Shishmarev, D., Quiquempoix, L. G., Fontenelle, C. Q., Linclau, B., & Kuchel, P. W. (2020). Anomerisation of fluorinated sugars by mutarotase studied by 19F NMR two-dimensional exchange spectroscopy. Australian Journal of Chemistry, 73(3), 117-128. https://doi.org/10.1071/CH19562
Podda, E., Arca, M., Atzeni, G., Coles, S. J., Ibba, A., Isaia, F., Lippolis, V., Orrù, G., Orton, J. B., Pintus, A., Tuveri, E., & Carla Aragoni, M. (2020). Antibacterial activity of amidodithiophosphonato nickel(II) complexes: an experimental and theoretical approach. Molecules, 25(9), [2052]. https://doi.org/10.3390/molecules25092052
Acevedo-Jake, A., Ball, A. T., Galli, M., Kukwikila, N. M., Denis, M. AS., Singleton, D., Tavassoli, A., & Goldup, S. (2020). AT-CuAAC synthesis of mechanically interlocked oligonucleotides. Journal of the American Chemical Society, 142(13), 5985-5990. https://doi.org/10.1021/jacs.0c01670
Tennant, T., Hulme, M., Robertson, T., Sutcliffe, O., & Mewis, R. (2020). Benchtop NMR analysis of piperazine-based drugs hyperpolarised by SABRE. Magnetic Resonance in Chemistry, 58(12), 1151-1159. https://doi.org/10.1002/mrc.4999
Meyer, C., Blanc, C., Luckhurst, G., Davidson, P., & Dozov, I. (2020). Biaxiality-driven twist-bend to splay-bend nematic phase transition induced by an electric field. Science Advances, 6(36), [eabb8212]. https://doi.org/10.1126/sciadv.abb8212
Bannister, R., Levason, W., & Reid, G. (2020). Bis(diphenylphosphino)methane dioxide complexes of lanthanide trichlorides: synthesis, structures and spectroscopy. Spectroscopy, 2(4), 947-959. https://doi.org/10.3390/chemistry2040060
Saywell, J. C., Carey, M., Kuprov, I., & Freegarde, T. (2020). Biselective pulses for large-area atom interferometry. Physical Review A, 101(6), [063625 ]. https://doi.org/10.1103/PhysRevA.101.063625
Biskupek, J., Skowron, S. T., Stoppiello, C. T., Rance, G. A., Alom, S., Fung, K. L. Y., Whitby, R. J., Levitt, M. H., Ramasse, Q. M., Kaiser, U., Besley, E., & Khlobystov, A. N. (2020). Bond dissociation and reactivity of HF and H₂O in a nano test tube. ACS Nano, 14(9), 11178-11189. https://doi.org/10.1021/acsnano.0c02661
Senapathi, T., Suruzhon, M., Barnett, C. B., Essex, J. W., & Naidoo, K. J. (2020). BRIDGE an open platform for reproducible high throughput free energy simulations. Journal of Chemical Information and Modeling, 60(11), 5290-5295. https://doi.org/10.1021/acs.jcim.0c00206
Picard, B., Perez, K., Lebleu, T., Vuluga, D., Burel, F., Harrowven, D. C., Chataigner, I., Maddaluno, J., & Legros, J. (2020). Bromine-lithium exchange on gem-dibromoalkenes Part 1: batch vs microflow conditions. Journal of Flow Chemistry, 10(1), 139-143. https://doi.org/10.1007/s41981-019-00057-6
Read, D., & Kaiser, N. (2020). Building pedagogical content knowledge. Education in Chemistry, 57(5), 16-18. https://edu.rsc.org/feature/how-to-build-pedagogical-content-knowledge/4012183.article
Reis, L. A., Garcia, A. P. V., Gomes, E. F. A., Longford, F. G. J., Frey, J. G., Cassali, G. D., & de Paula, A. M. (2020). Canine mammary cancer diagnosis from quantitative properties of nonlinear optical images. Biomedical Optics Express, 11(11), 6413-6427. https://doi.org/10.1364/BOE.400871
Alijani, S., Capelli, S., Cattaneo, S., Schiavoni, M., Evangelisti, C., Mohammed, K. M. H., Wells, P. P., Tessore, F., & Villa, A. (2020). Capping agent effect on Pd-supported nanoparticles in the hydrogenation of furfural. Catalysts, 10(1), 1-16. [11]. https://doi.org/10.3390/catal10010011
Bonsignore, R., Thomas, S. R., Klooster, W. T., Coles, S. J., Jenkins, R. L., Bourissou, D., Barone, G., & Casini, A. (2020). Carbon–phosphorus coupling from C^N cyclometalated Au^III complexes. Chemistry - A European Journal, 26(19), 4226-4231. https://doi.org/10.1002/chem.201905392
Birkin, P. R., Youngs, J., Truscott, T., & Martini, S. (2020). Cavitation clusters in lipid systems – ring-up, bubble population, and bifurcated streamer lifetime. Ultrasonics Sonochemistry, 67, 1-6. [105168]. https://doi.org/10.1016/j.ultsonch.2020.105168
Valverde Sanchez, P., Vendeville, J. B., Hollingsworth, K., Mattey, A., Keenan, T., Chidwick, H., Ledru, H., Huonnic, K., Huang, K., Light, M., Turner, N., Jimenez-Barbero, J., Galan, M. C., Fascione, M. A., Flitsch, S. L., Turnbull, W. B., & Linclau, B. (2020). Chemoenzymatic synthesis of 3-deoxy-3-fluoro-L-fucose and its enzymatic incorporation into glycoconjugates. Chemical Communications, 56(47), 6408-6411. https://pubs.rsc.org/en/Content/ArticleLanding/2020/CC/D0CC02209H#!divAbstract
Reeves, S., Noori, Y., Zhang, W., Reid, G., & Bartlett, P. N. (2020). Chloroantimonate electrochemistry in dichloromethane. Electrochimica Acta, 354, [136692]. https://doi.org/10.1016/j.electacta.2020.136692
Potter, M., Ross, C. P., Gianolio, D., Rios, R., & Raja, R. (Accepted/In press). Cobalt-containing zeolitic imidazole frameworks for C–H activation using visible-light redox photocatalysis. Catalysis Science & Technology, 10(21), 7262-7269. https://doi.org/10.1039/D0CY01061H
Day, G. M. (2020). Combining forces: complementary techniques brought together to determine tricky crystal structures. Acta Crystallographica Section B: Structural Science, 76(3), 294-295. https://doi.org/10.1107/S2052520620007283
Gault, J., Liko, I., Landreh, M., Shutin, D., Reddy Bolla, J., Jefferies, D., Agasid, M., Yen, H-Y., Ladds, M. J. G. W., Lane, D. P., Khalid, S., Mullen, C., Remes, P., Huguet, R., McAlister, G., Goodwin, M., Viner, R., Skya, J., & Robinson, C. V. (2020). Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins. Nature Methods, 17(5), 505-508. https://doi.org/10.1038/s41592-020-0821-0
Potter, M. E., Stewart , D. J., Oakley, A. E., Boardman, R. P., Bradley, T., Sazio, P. J. A., & Raja, R. (2020). Combining photocatalysis and optical fibre technology towards improved microreactor design for hydrogen generation with metallic nanoparticles. ACS Photonics, 7(3), 714-722. https://doi.org/10.1021/acsphotonics.9b01577
Meier-Menches, S. M., Aikman, B., Döllerer, D., Klooster, W., Coles, S. J., Santi, N., Luk, L., Casini, A., & Bonsignore, R. (2020). Comparative biological evaluation of two new families of organometallic gold(I) complexes featuring N-heterocyclic carbene and alkynyl ligands. Journal of Inorganic Biochemistry, 202, [110844]. https://doi.org/10.1016/j.jinorgbio.2019.110844
Williamson, B., Limburn, G. J., Watson, G., Hyett, G., & Scanlon, D. O. (2020). Computationally driven discovery of layered quinary oxychalcogenides: Potential p-type transparent conductors? Matter, 3(3), 759-781. https://doi.org/10.1016/j.matt.2020.05.020
Greenacre, V., Levason, W., Reid, G., & Smith, D. E. (2020). Coordination complexes and applications of transition metal sulfide and selenide halides. Coordination Chemistry Reviews, 424, [213512]. https://doi.org/10.1016/j.ccr.2020.213512
Dagys, L., Klimkevičius, V., Klimavicius, V., Balčiūnas, S., Banys, J., & Balevicius, V. (2020). Cross-polarization with magic-angle spinning kinetics and impedance spectroscopy study of proton mobility, local disorder, and thermal equilibration in hydrogen-bonded poly(methacrylic acid). Journal of Polymer Science, 58(23), 3253-3263. https://doi.org/10.1002/pol.20200592
Dudek, M., Paluch, P., Sniechowska, J., Nartowski, K. P., Day, G. M., & Potrzebowski, M. J. (2020). Crystal structure determination of an elusive methanol solvate - hydrate of catechin using crystal structure prediction and NMR crystallography. CrystEngComm, 22(30), 4969-4981.
Sylla-Gueye, R., Thiam, I. E., Orton, J., Coles, S. J., & Gaye, M. (2020). Crystal structure of N'-[4-(dimethylamino)benzyl-idene]furan-2-carbohydrazide monohydrate. Acta Crystallographica Section E: Structure Reports Online, 76(Part 5), 660-663. https://doi.org/10.1107/S205698902000465X
Davitt, F., Manning, H. G., Robinson, F., Hawken, S. L., Biswas, S., Petkov, N., van Druenen, M., Boland, J. J., Reid, G., & Holmes, J. D. (2020). Crystallographically controlled synthesis of SnSe nanowires: potential in resistive memory devices. Advanced Materials Interfaces, 7(16), [2000474]. https://doi.org/10.1002/admi.202000474
Collin, D. E., Folgueiras Amador, A., Pletcher, D., Light, M., Linclau, B., & Brown, R. C. D. (2020). Cubane electrochemistry: direct conversion of cubane carboxylic acids to alkoxy cubanes using the Hofer-Moest reaction under flow conditions. Chemistry - A European Journal, 26(2), 374-378. https://doi.org/10.1002/chem.201904479
Liu, T., Padmanabhan, J. V., Zhao, E. W., Lei, J., Garcia-Araez, N., & Grey, C. P. (2020). Current challenges and routes forward for nonaqueous lithium–air batteries. Chemical Reviews, 120(14), 6558-6625. https://doi.org/10.1021/acs.chemrev.9b00545
Collin, D. E., Jackman, E. H., Jouandon, N., Sun, W., Light, M., Harrowven, D. C., & Linclau, B. (Accepted/In press). Decagram synthesis of dimethyl cubane dicarboxylate using continuous–flow photochemistry. Synthesis.
Iborra Torres, A., Kulak, A. N., Palgrave, R. G., & Hyett, G. (2020). Demonstration of visible light activated photocatalytic self-cleaning by thin films of perovskite tantalum and niobium oxynitrides. ACS Applied Materials & Interfaces, 12(30), 33603-33612. https://doi.org/10.1021/acsami.0c05008
Asquith, C. R. M., Laitinen, T., Bennett, J. M., Wells, C. I., Elkins, J. M., Zuercher, W. J., Tizzard, G. J., & Poso, A. (2020). Design and analysis of the 4-anilinoquin(az)oline kinase inhibition profiles of GAK/SLK/STK10 using quantitative structure-activity relationships. ChemMedChem, 15(1), 26-49. https://doi.org/10.1002/cmdc.201900521
Potter, M., Armstrong, L-M., Carravetta, M., Mezza, T. M., & Raja, R. (Accepted/In press). Designing bimetallic active centres in microporus architectures for synergistic catalysis’. Frontiers in Chemistry. https://doi.org/10.3389/fchem.2020.00171
Potter, M., Armstrong, L-M., Carravetta, M., Mezza, T., & Raja, R. (2020). Designing multi-dopant species in microporous architectures to probe reaction pathways in solid-acid catalysis. Frontiers in Chemistry, 8, 1-13. [171]. https://doi.org/10.3389/fchem.2020.00171
Vieira, P., Miranda, M. Q., Marques, I., Carvalho, S., Chen, L., Howe, E. N. W., Zhen, C., Leung, C. Y., Spooner, M. J., Morgado, B., Cruz E Silva, O. A. B., Moiteiro, C., Gale, P. A., & Félix, V. (2020). Development of a library of thiophene‐based drug‐like Lego molecules: Evaluation of their anion binding, transport properties, and cytotoxicity. Chemistry - A European Journal, 26(4), 888-889. https://doi.org/10.1002/chem.201904255
Herniman, J., & Langley, G. J. (2020). Development of ultrahigh‐performance liquid chromatography‐ mass spectrometry and ultrahigh‐performance supercritical fluid chromatography‐mass spectrometry assays to determine the concentration of Bitrex™ and sodium saccharin in homemade facemask fit testing solutions. Rapid Communications in Mass Spectrometry, 34(16), [e8848]. https://doi.org/10.1002/rcm.8848
Goodchild, S. A., Gao, R., Shenton, D. P., McIntosh, A. J. S., Brown, T., & Bartlett, P. N. (2020). Direct detection and discrimination of nucleotide polymorphisms using anthraquinone labeled DNA probes. Frontiers in Chemistry, 8, [381]. https://doi.org/10.3389/fchem.2020.00381
Recatala Gomez, J., Kumar, P., Suwardi, A., Abutaha, A., Nandhakumar, I. S., & Hippalgaonkar, K. (2020). Direct measurement of the thermoelectric properties of electrochemically deposited Bi2Te3 thin films. Scientific Reports, 10(1), [17922]. https://doi.org/10.1038/s41598-020-74887-z
Eland, J. H. D., Squibb, R. J., Sterling, A. J., Wallner, M., Hult Roos, A., Andersson, S., Axelsson, V., Johansson, E., Teichter, A., Stranges, S., Brunetti, B., Dyke, J. M., Duarte, F., & Feifel, R. (2020). Double and triple ionisation of isocyanic acid. Scientific Reports, 10(1), [2288]. https://doi.org/10.1038/s41598-020-59217-7
Potter, M. (2020). Down the microporous rabbit hole of silicoaluminophosphates, recent developments on synthesis, characterization and catalytic applications. ACS Catalysis, 2020(10), 9758-9789. https://doi.org/10.1021/acscatal.0c02278
Campisi, S., Chan-Thaw, C. E., Chinchilla, L. E., Chutia, A., Botton, G. A., Mohammed, K. M. H., Dimitratos, N., Wells, P. P., & Villa, A. (2020). Dual-site-mediated hydrogenation catalysis on Pd/NiO: Selective biomass transformation and maintenance of catalytic activity at low Pd loading. ACS Catalysis, 10(10), 5483-5492. https://doi.org/10.1021/acscatal.0c00414
Writing Committee for the REMAP-CAP Investigators (2020). Effect of Hydrocortisone on Mortality and Organ Support in Patients With Severe COVID-19: The REMAP-CAP COVID-19 Corticosteroid Domain Randomized Clinical Trial. JAMA, 324(13), 1317-1329. https://doi.org/10.1001/jama.2020.17022
Gonzalez Juarez, M. D. L., Flores, E., Martin-Gonzalez , M., Nandhakumar, I. S., & Bradshaw, D. (2020). Electrochemical deposition and thermoelectric characterisation of a semiconducting 2-D metal-organic framework thin film. Journal of Materials Chemistry A, 2020(8), 13197-13206 . https://doi.org/10.1039/D0TA04939E
Thomas, S., Smith, D. E., Greenacre, V., Noori, Y., Hector, A. L., De Groot, C., Reid, G., & Bartlett, P. N. (2020). Electrodeposition of MoS₂ from dichloromethane. Journal of the Electrochemical Society, 167(10), [106511]. https://doi.org/10.1149/1945-7111/ab9c88
Clements, R. J., Womack, J. C., & Skylaris, C-K. (2020). Electron localisation descriptors in ONETEP: a tool for interpreting localisation and bonding in large-scale DFT calculations. Electronic Structure, 2(027001). https://doi.org/10.1088/2516-1075/ab8d19
Jackson, C., Smith, G. T., Russell, A. E., Levecque, P., & Kramer, D. (2020). Electronic metal-support interactions in vacuum vs. electrolyte. Nature Communications, 11(1), [1470]. https://doi.org/10.1038/s41467-020-15307
Campbell, E. K., Reedy, E. S., Rademacher, J., Whitby, R. J., & Hoffman, G. (2020). Electronic spectroscopy of He@C+60 for astrochemical consideration. Astrophysical Journal, 897(1), 1-5. [88]. https://doi.org/10.3847/1538-4357/ab8dba
Bhandari, A., Anton, L., Dziedzic, J., Peng, C., Kramer, D., & Skylaris, C. K. (2020). Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces. Journal of Chemical Physics, 153(12), [124101]. https://doi.org/10.1063/5.0021210
Mays, S. G., Stec, J., Liu, X., D’Agostino, E. H., Whitby, R. J., & Ortlund, E. A. (2020). Enantiomer-specific activities of an LRH-1 and SF-1 dual agonist. Scientific Reports, 10, 1-14. [22279]. https://doi.org/10.1038/s41598-020-79251-9
Council, C., Kilpin, K. J., Gusthart, J. S., Allman, S. A., Linclau, B., & Lee, S. S. (2020). Enzymatic glycosylation involving fluorinated carbohydrates. Organic & Biomolecular Chemistry, 18(18), 3423-3451. https://doi.org/10.1039/D0OB00436G
Roman-Trufero, M., Ito, C. M., Pedebos, C., Magdalou, I., Wang, Y-F., Karimi, M. M., Moyon, B., Webster, Z., di Gregorio, A., Azuara, V., Khalid, S., Speck, C., Rodriguez, T., & Dillon, N. (2020). Evolution of an amniote-specific mechanism for modulating ubiquitin signalling via phosphoregulation of the E2 enzyme UBE2D3. Molecular Biology and Evolution, 37(7), 1986-2001. https://doi.org/10.1093/molbev/msaa060
Cheng, C. Y., Campbell, J. E., & Day, G. M. (2020). Evolutionary chemical space exploration for functional materials: Computational organic semiconductor discovery. Chemical Science, 11(19), 4922-4933. https://doi.org/10.1039/D0SC00554A
Aslfattahi, N., Rahman, S., Arifutzzaman, A., Sadri, R., Bimbo, N., Sabri, M. F. M., Maughan, P. A., Bouscarrat, L., Dawson, R. J., Said, S. M., Goh, B. T., & Che Sidik, N. A. (2020). Experimental investigation of energy storage properties and thermal conductivity of a novel organic phase change material/MXene as A new class of nanocomposites. Journal of Energy Storage, 27, [101115]. https://doi.org/10.1016/j.est.2019.101115

Book Chapters

Glass, W. G., Essex, J. W., Fraternali, F., Marzuoli, I., Samways, M. L., Biggin, P. C., & Khalid, S. (2021). Coarse-grained molecular dynamics simulations of membrane proteins: a practical guide. In I. Schmidt-Krey , & J. C. Gumbart (Eds.), Structure and Function of Membrane Proteins (pp. 253-273). (Methods in Molecular Biology; Vol. 2302). Humana. https://doi.org/10.1007/978-1-0716-1394-8_14
Blower, P. J., Cusnir, R., Darwesh, A., Long, N. J., Ma, M. T., Osborne, B. E., Price, T. W., Reid, G., Southworth, R., Stasiuk, G. J., Terry, S. Y. A., de Rosales, R. T. M., & Pelllico , J. (Accepted/In press). Gallium: new developments and applications in radiopharmaceutics. In Advances in Inorganic Chemistry (Advances in Inorganic Chemistry). Academic Press. https://doi.org/10.1016/bs.adioch.2021.04.002
Verma, P., Raja, R., & Yamashita, H. (2021). PdAu core–shell nanostructures as visible-light responsive plasmonic photocatalysts. In H. Yamashita, & H. Li (Eds.), Core-Shell and Yolk-Shell Nanocatalysts (pp. 261-274). Springer Singapore. https://doi.org/10.1007/978-981-16-0463-8_17
Stuikys, A., & Sykulski, J. (2020). Average rated torque calculations for switched reluctance machines based on vector analysis. In R. Esteves Araújo, & J. Roberto Camacho (Eds.), Modelling and Control of Switched Reluctance Machines (pp. 277-303). IntechOpen. https://doi.org/10.5772/intechopen.89097, https://doi.org/10.5772/intechopen.89097
Tourell, M., & Pileio, G. (2020). Chapter 15. Singlet-assisted diffusion NMR. In G. Pileio (Ed.), Long-lived Nuclear Spin Order: Theory and Applications (pp. 280-301). (New Developments in NMR). Royal Society of Chemistry. https://doi.org/10.1039/9781788019972-00280
Torres, A. M., Pileio, G., & Price, W. S. (2020). Chapter 16. Q-space singlet NMR. In G. Pileio (Ed.), Long-lived Nuclear Spin Order: Theory and Applications (pp. 302-319). (New Developments in NMR). Royal Society of Chemistry. https://doi.org/10.1039/9781788019972-00302
Pileio, G. (2020). Chapter 3. Relaxation theory of long-lived spin order. In G. Pileio (Ed.), Long-lived Nuclear Spin Order: Theory and Applications (pp. 64-91). (New Developments in NMR). Royal Society of Chemistry. https://doi.org/10.1039/9781788019972-00064
Pileio, G. (2020). Chapter 7. Manipulating spin order by J-synchronised echo schemes. In G. Pileio (Ed.), Long-lived Nuclear Spin Order: Theory and Applications (pp. 136-150). (New Developments in NMR). Royal Society of Chemistry. https://doi.org/10.1039/9781788019972-00136
Brown, L. J. (2020). Design and synthesis of molecules supporting long-lived spin order. In G. Pileio (Ed.), Long-lived Nuclear Spin Order: Theory and Applications (22 ed., pp. 95-112). (New Developments in NMR; Vol. 2020-January, No. 22). Royal Society of Chemistry. https://doi.org/10.1039/9781788019972-00093

Conferences

Day, G. M., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Accelerating structure prediction models for materials discovery. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0074
Stark, I., Knight, N. (Ed.), Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Video: All’s Fair in love and data management. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0113
Kanza, S., Knight, N. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Video: Collaborative Data Management. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0115
Cole, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Data-driven materials discovery for functional applications. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0082
Audagnotto, M., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Deep Learning enhanced prediction of protein structure and dynamics. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0099
Maurer, R. J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Deep Learning Enhanced Quantum Chemistry: Pushing the limits of Materials Discovery. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0075
Méndez-Lucio, O., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: DeepDock: a deep learning approach to predict ligand binding conformations. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0102
Clementi, C., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Designing molecular models by machine learning and experimental data. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0104
Sebastiano, M. R., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Finding new in silico-based therapeutic strategies for IAHSP. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0103
Hosni, Z., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Fireflies-Lévy Flights algorithm for peptides conformational optimization. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0109
Lowe, D., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: General Effects of AI on Drug Discovery. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0106
Müller, E., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Generating a Machine-Learned Equation of State for Fluid Properties. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0073
Simperler, A., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: H2020 Project Onto Trans. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0076
Rubiera, C. O., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: How good are protein structure prediction methods at predicting folding pathways?. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0110
Zeleniak, A., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Lessons learned from generative models of biological sequences. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0101
Vollmar, M., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Machine learning applications for macro-molecular X-ray crystallography at Diamond. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0091
Colwell, L., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Machine Learning for biological sequence design. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0090
Westermayr, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Machine learning for electronically excited states of molecules. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0080
Nguyen, B., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Machine Learning with Causality: Solubility Prediction in Organic Solvents and Water. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0072
Hirst, J. D., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Machines Learning Chemistry. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0092
Batchelor, C., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Ontologies, Natural Language, Annotation and Chemistry. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0077
Burley, S., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Open Access Data: A Cornerstone for Artificial Intelligence Approaches to Protein Structure Prediction. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0107
Grundy, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Outlier detection in Scientific Discovery. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0081
Bilbrey, J. A., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Preserving Structural Motifs in Machine-Learning Approaches to Modeling Water Clusters. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0079
De Graff, C., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Protein-Ligand Structure Prediction for GPCR Drug Design. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0112
Knight, N., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Video: Referencing & Using Reference Managers. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0114
Kanza, S., Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Semantic Web in Scientific Research – Possibilities & Practices. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0078
Munday, S., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Knight, N. (Ed.) (2021). AI3SD Video: Setup, environments, installing packages, intro to Jupyter. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0116
Steinbrecher, T., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: So you predicted a protein structure – What now?. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0108
Oprea, T., Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Kanza, S. (Ed.) (2021). AI3SD Video: The “almost druggable” genome. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0105
Jiang, J., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: The Application of Machine Learning in Molecular Spectroscopy Study. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0094
Gale, E., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Using icospherical input data in machine learning on the protein-binding problem. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0100
Munday, S., Kanza, S. (Ed.), Knight, N. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Video: Using RDKit. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0117
Cancho Gonzalez, S., Ferguson, P., Osborne, M., Herniman, J., & Langley, G. J. (2021). Characterisation and quantitation of PEG-based polymeric excipients and impurities using UHPSFC-MS.
Omoarebun, P., Sanders, D., Ikwan, F., Hassan, M., Haddad, M., Thabet, M., Piner, J., & Shah, A. (2021). Intelligent monitoring using hazard identification technique and multi-sensor data fusion for crude distillation column. In K. Arai, S. Kapoor, & R. Bhatia (Eds.), Intelligent Systems and Applications - Proceedings of the 2020 Intelligent Systems Conference IntelliSys Volume 3 (pp. 730-741). (Advances in Intelligent Systems and Computing; Vol. 1252 AISC). Springer. https://doi.org/10.1007/978-3-030-55190-2_61
Ikwan, F., Sanders, D., Haddad, M., Hassan, M., Omoarebun, P., Thabet, M., Tewkesbury, G., & Vuksanovic, B. (2021). Intelligent risk prediction of storage tank leakage using an Ishikawa diagram with probability and impact analysis. In K. Arai, S. Kapoor, & R. Bhatia (Eds.), Intelligent Systems and Applications - Proceedings of the 2020 Intelligent Systems Conference IntelliSys Volume 3 (pp. 604-616). (Advances in Intelligent Systems and Computing; Vol. 1252 AISC). Springer. https://doi.org/10.1007/978-3-030-55190-2_45
Sanders, D., Haddad, M., Langner, M., Omoarebun, P., Chiverton, J., Hassan, M., Zhou, S., & Vatchova, B. (2021). Introducing time-delays to analyze driver reaction times when using a powered wheelchair. In K. Arai, S. Kapoor, & R. Bhatia (Eds.), Intelligent Systems and Applications. IntelliSys 2020 (pp. 559-570). (Advances in Intelligent Systems and Computing; Vol. 1252 AISC). Springer. https://doi.org/10.1007/978-3-030-55190-2_41
Stark, I., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Love notes to the future: the importance of metadata. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0067
Hey, T., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: AI for Science: Transforming Scientific Research. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0053
Todd, M., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: An Open Competition of People and Machines to Develop Predictive Models for Antimalarial Drug Discovery. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0085
Vannuccini, S., Prytkova, E., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Artificial Intelligence’s new clothes? From General Purpose Technology to Large Technical System. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0051
Immanuel-Bittner, M., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Data Generation, Data Standards and Metadata Capture in Drug Discovery. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0064
Voznik, M., Kanza, S., Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Data legislation, personal and non-personal data, ethical issues and protecting your IP rights. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0060
Callaghan, S., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Data publication – a personal tale. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0062
Jacobs, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Design Fiction as a Method, and why we might use it to consider AI.. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0048
Warne, M., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Digitising your Chemistry for Recordability, Shareabilty and Reproducibility. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0069
Gale, E., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Dimensionality in chemistry: using multidimensional data for machine learning. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0050
Overington, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Drug Repositioning for COVID-19. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0046
Beckles, Z., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Ethical data management – balancing individual privacy and public benefit. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0059
Gutteridge, C., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Giving your Open Data the best chance to realise its potential. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0065
Goodman, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: InChI: Measuring the Molecules. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0047
Butler, K. T., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Interpretable machine learning for materials design and characterization. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0084
Nurmikko-Fuller , T., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Linked Data – Examples and Heuristics. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0066
Deane, C., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Machine Learning for Early Stage Drug Discovery. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0056
Mcneill, W., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Neural Networks and Explanatory Opacity. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0049
Membrillo Solis, I., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes. AI3SD Winter Seminar Series, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0088
Immanuel-Bittner, M., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: New Trends in Drug Discovery – Robotics & AI. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0086
Prytkova, E., Vannuccini, S., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: On the Basis of Brain: Neural–Network–Inspired Changes in General Purpose Chips. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0055
Overington, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Pitfalls and Gotcha’s with bioactivity data. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0068
Darbyshire, T., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Practical Ethics for Data Science and Algorithm Design. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0061
Fey, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Prediction in organometallic catalysis – a challenge for computational chemistry. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0093
Cope, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Hooper, V. (Ed.), & Knight, N. (Ed.) (2020). AI3SD Video: Publishing and Citing Data in Practice. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0063
Watson, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Smart Cleaning & COVID-19. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0057
Hiscock, J. R., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Supramolecular Antimicrobials – the next target for AI/Machine Learning?. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0054
Dennis, L., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: The Bluffers Guide to Symbolic AI. AI3SD Summer Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0058
Clark, A., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: The Shape of Data in Chemistry – Insights Gleaned from Complex Solutions and Their Interfaces. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0087
Brodzki, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: Topology: From shapes to numbers. AI3SD Winter Seminar Series, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0089
Albrecht, T., Kanza, S. (Ed.), Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Video: When charge transport data are a worm – a transfer learning approach for unsupervised data classification. AI3SD Winter Seminar Series, Online, . https://doi.org/10.5258/SOTON/P0083
Omoarebun, P. O., Sanders, D., Haddad, M., Hassan Sayed, M., Tewkesbury, G., & Giasin, K. (2020). An intelligent monitoring system for a crude oil distillation column. In 2020 IEEE 10th International Conference on Intelligent Systems (IS) (pp. 159-164). [9200175] IEEE. https://doi.org/10.1109/IS48319.2020.9200175
Kimpton, H. J., Zhang, X., & Stulz, E. (2020). Decarbonising heating and hot water using solar thermal collectors coupled with thermal storage: The scale of the challenge. 25-34. Paper presented at 4th Annual CDT Conference in Energy Storage and Its Applications , Southampton, United Kingdom.

Letters/Editorials

Chow, R., Mok, D. K. W., Lee, E. P. F., & Dyke, J. (2021). Comment on ‘‘Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products’’ by N. T. Tsona, S. Tang and L. Du, Phys. Chem. Chem. Phys., 2019, 21, 20296. Physical Chemistry Chemical Physics, 23(10), 6309-6315. https://doi.org/10.1039/d0cp00222d
Meddings, N., Judez, X., Li, C., & Garcia-Araez, N. (2020). A Highly Sensitive Electrochemical Sensor of Polysulfides in Polymer Lithium-Sulfur Batteries (vol 167, 080520, 2020): A highly sensitive electrochemical sensor of polysulfides in polymer lithium-sulfur batteries (Journal of the Electrochemical Society (2020) 167 (080520) DOI: 10.1149/1945-7111/ab8ce9). Journal of the Electrochemical Society, 167(10), [109003]. https://doi.org/10.1149/1945-7111/ab9d95
Skylaris, C. K., & Haynes, P. D. (2020). Erratum: Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon (J. Chem. Phys. (2007) 127 (164712) DOI: 10.1063/1.2796168). Journal of Chemical Physics, 152(11), [119901]. https://doi.org/10.1063/5.0005883
To, T. B. T., Sluckin, T. J., & Luckhurst, G. R. (2020). Erratum: "Molecular field theory for biaxial smectic A liquid crystals" [J. Chem. Phys. 139, 134902 (2013). The Journal of Chemical Physics, 152(18), [0010693]. https://doi.org/10.1063/5.0010693

Reports

Butler, K. T., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Project: Artificial intelligence for reconstruction and super-resolution of chemical tomography. (AI3SD-Project-Series; No. 4). University of Southampton. https://doi.org/10.5258/SOTON/P0037
Kanza, S. (Ed.), Frey, J. G. (Ed.), Pauli, M., & Brewer, S. J. (Ed.) (2020). AI3SD & IoFT AI for Allergen Detection and Smart Cleaning within Food Production Workshop Report 2019. (AI3SD-Event-Series; Vol. 14). University of Southampton. https://doi.org/10.5258/SOTON/P0019
Kanza, S. (Ed.), Frey, J. G. (Ed.), & Pauli, M. (2020). AI3SD AI4Good Workshop @ WebSci'20 Report 2020. (AI3SD-Event-Series; No. 18). University of Southampton. https://doi.org/10.5258/SOTON/P0026
Pauli, M., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2020). AI3SD Network+ Conference Report 2019. (AI3SD-Event-Series; No. 15). University of Southampton. https://doi.org/10.5258/SOTON/P0018
Albrecht, T., Vladyka, A., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Project: Application of Capsule Net for automated DNA sequencing using tunnelling spectroscopy. (AI3SD-Project-Series; No. 1). University of Southampton. https://doi.org/10.5258/SOTON/P0036
McSloy, A., Maurer, R. J., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2020). AI3SD Project: Deep-Learning-Enhanced Quantum Chemistry: Pushing the Limits of Materials Discovery. (AI3SD-Project-Series; No. 2). University of Southampton. https://doi.org/10.5258/SOTON/P0041
Todd, M., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2020). AI3SD Project: Predicting the Activity of Drug Candidates where there is No Target. (AI3SD-Project-Series; No. 3). University of Southampton. https://doi.org/10.5258/SOTON/P0042
Warr, W., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Whitby, R. J. (Ed.) (2020). AI3SD, Dial-a-Molecule & Directed Assembly: AI for Reaction Outcome and Synthetic Route Prediction Conference Report 2020. (AI3SD-Event-Series; No. 17). University of Southampton. https://doi.org/10.5258/SOTON/P0021
Swain, C., Todd, M. (Ed.), Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2020). AI3SD, OSM & RSC-CICAG Predicting the activity of Drug Candidates when there is no target Workshop Report. (AI3SD-Event-Series; No. 16). University of Southampton. https://doi.org/10.5258/SOTON/P0020

Reviews

Huang, H., & Russell, A. E. (2021). Approaches to achieve surface sensitivity in the in situ XAS of electrocatalysts. Current Opinion in Electrochemistry, 27, 1-10. [100681]. https://doi.org/10.1016/j.coelec.2020.100681
Greenacre, V., Levason, W., & Reid, G. (2021). Developments in the chemistry of stibine and bismuthine complexes. Coordination Chemistry Reviews, 432, [213698]. https://doi.org/10.1016/j.ccr.2020.213698
Mavrikis, S., Perry, S. C., Leung, P. K. K., Wang, L., & Ponce De Leon Albarran, C. (2021). Recent advances in electrochemical water oxidation to produce hydrogen peroxide: A mechanistic perspective. ACS Sustainable Chemistry & Engineering, 9(1), 76-91. https://doi.org/10.1021/acssuschemeng.0c07263
Kanza, S., Bird, C. L., Niranjan, M., Mcneill, W., & Frey, J. G. (2021). The AI for Scientific Discovery Network+. Patterns, 2(1), [100162]. https://doi.org/10.1016/j.patter.2020.100162
Chambers, G. E., Sayan, A. E., & Brown, R. C. D. (2021). The synthesis of biologically active indolocarbazole natural products. Natural Product Reports. https://doi.org/10.1039/D0NP00096E
Potter, M. E., Le Brocq, J. J. M., Oakley, A. E., McShane, E. B., Vandegehuchte, B. D., & Raja, R. (2020). Butane isomerization as a diagnostic tool in the rational design of solid acid catalysts. Catalysts, 10(9), [1099]. https://doi.org/10.3390/catal10091099
Troup, R. I., Fallan, C., & Baud, M. G. J. (2020). Current strategies for the design of PROTAC linkers: a critical review. Exploration of Targeted Anti-Tumor Therapy, 1, 273-312. https://doi.org/10.37349/etat.2020.00018

Theses

Maynard, J. R. J. (2021). Synthesis and applications of functional interlocked molecules: anion-π catalysis and mechanically chiral structures. University of Southampton.
Heard, A. W. (2021). The synthesis of mechanically planar chiral rotaxanes and their application to enantioselective catalysis. University of Southampton.
Blackmore, R. H. (2021). Understanding the mechanochemical synthesis of manganite perovskites and their catalytic behaviour. University of Southampton.
Dodd, E. (2020). A systematic study into the influence of aromatic stacking interactions and fluorine substituent effects on molecular organic crystal assembly. University of Southampton.
Lingaityte, D. (2020). Characterisation of complex MDI oligomers using supercritical fluid chromatography and mass spectrometry. University of Southampton.
Jamieson, E. M. G. (2020). Consequences of the mechanical bond in rotaxanes; novel reactivity and unusual chirality. University of Southampton.
Smith, D. E. (2020). Coordination Chemistry of high valent early transition metals with neutral donor ligands: towards precursors for the electrodeposition and LPCVD of molybdenum and tungsten dichalcogenides. University of Southampton.
Furness, L. M. (2020). Development of analytical techniques for lithium-sulfur batteries. University of Southampton.