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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
De Juan garrudo, A., Lozano Mena, D., Heard, A. W., Jinks, M. A., Meijide Suarez, J., Tizzard, G. J., & Goldup, S. M. (Accepted/In press). A chiral interlocking auxiliary strategy for the synthesis of mechanically planar chiral rotaxanes. Nature Chemistry. https://doi.org/10.26434/chemrxiv.13553996.v2
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
Craig, B., Skylaris, C-K., Ponce De Leon Albarran, C., & Kramer, D. (2021). Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains. Energy Reports, 7(S2), 111-119. https://doi.org/10.1016/j.egyr.2021.02.035
Pyzer-Knapp, E. O., Chen, L., Day, G. M., & Cooper, A. I. (2021). 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
Casalino, L., Dommer, A. C., Gaieb, Z., Barros, E. P., Sztain, T., Ahn, S-H., Trifan, A., Brace, A., Bogetti, A. T., Clyde, A., Ma, H., Lee, H., Turilli, M., Khalid, S., Chong, L. T., Simmerling, C., Hardy, D. J., Maia, J. D. C., Phillips, J. C., ... Amaro, R. E. (2021). AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. The International Journal of High Performance Computing Applications, 35(5), 432-451. https://doi.org/10.1177/10943420211006452
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, 29(3), 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
Aronica, P. G. A., Reid, L. M., Desai, N., Li, J., Fox, S. J., Yadahalli, S., Essex, J. W., & Verma, C. (2021). Computational methods and tools in antimicrobial peptide research. Journal of Chemical Information and Modeling, 61(7), 3172-3196. https://doi.org/10.1021/acs.jcim.1c00175
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
Verma, P., Kondo, Y., Kuwahara, Y., Kamegawa, T., Mori, K., Raja, R., & Yamashita, H. (2021). Design and application of photocatalysts using porous materials. Catalysis Reviews, 63(2), 165-233. https://doi.org/10.1080/01614940.2021.1948302
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
Bhandari, A., Peng, C., Dziedzic, J., Anton, L., Owen, J. R., Kramer, D., & Skylaris, C. K. (2021). Electrochemistry from first-principles in the grand canonical ensemble. Journal of Chemical Physics, 155(2), [024114]. https://doi.org/10.1063/5.0056514
Deng, T., Recatala Gomez, J., Ohnishi, M., Repaka, D. V. M., Kumar, P., Suwardi, A., Nandhakumar, I. S., Biswas, K., Sullivan, M. B., Wu, G., Shiomi, J., Yang, S-W., & Hippalgaonkar, K. (2021). Electronic transport descriptors for the rapid screening of thermoelectric materials. Materials Horizons, 8(9), 2463-2474. https://doi.org/10.1039/D1MH00751C
Youngs, J., Birkin, P. R., Lee, J., Truscott, T., & Martini, S. (2021). Enhanced crystallisation kinetics of edible lipids through the action of a bifurcated streamer. Analyst, 146(15), 4883-4894. https://doi.org/10.1039/D1AN00437A
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, 14(15), 3139-3146. https://doi.org/10.1002/cssc.202100973
Frey, J. G. (2021). Fair enough: a sideways look. Patterns, 2(8). https://doi.org/10.1016/j.patter.2021.100331
Fortune, K. M., Castel, C., Robertson, C. M., Horton, P., Light, M., Coles, S. J., Waugh, M., Clegg, W., & Harrington, R. W. (2021). Ferrocenylmethylphosphanes and the alpha process for Methoxycarbonylation: The Original Story. Inorganics, 9(7), [57]. https://doi.org/10.3390/inorganics9070057
Podda, E., Coles, S. J., Horton, P. N., Lickiss, P. D., Bull, O. S., Orton, J. B., Pintus, A., Pugh, D., Carla Aragoni, M., & Davies, R. P. (2021). First example of solid-state luminescent borasiloxane-based chiral helices assembled through N-B bonds. Dalton Transactions, 50(11), 3782-3785. https://doi.org/10.1039/d1dt00114k
Cuadrado Del Burgo, R., Evans, R. F. L., Shoji, T., Yano , M., Kato , A., Ito, M., Hrkac, G., Schrefl, T., & Chantrell, R. W. (2021). First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B. Journal of Applied Physics, 130(2), [023901]. https://doi.org/10.1063/5.0053950
Cairns, K. R., Levason, W., Reid, G., & Zhang, W. (2021). Heterocyclic nitrogen donor complexes of aluminium, gallium and indium with weakly coordinating triflate anions. Polyhedron, 207, [115367]. https://doi.org/10.1016/j.poly.2021.115367
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
Bimbo, N., Zhang, K., Aggarwal, H., Mays, T. J., Jiang, J., Barbour, L. J., & Ting, V. P. (Accepted/In press). Hydrogen Adsorption in Metal–Organic Framework MIL-101(Cr)—Adsorbate Densities and Enthalpies from Sorption, Neutron Scattering, In Situ X-ray Diffraction, Calorimetry, and Molecular Simulations: ACS Applied Energy Materials. ACS Appl. Energy Mater., 4(8), 7839-7847. https://doi.org/10.1021/acsaem.1c01196
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, 230, 375-387. 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
Maughan, P. A., Arnold, S., Zhang, Y., Presser, V., Tapia-Ruiz, N., & Bimbo, N. (2021). In Situ Investigation of Expansion during the Lithiation of Pillared MXenes with Ultralarge Interlayer Distance: The Journal of Physical Chemistry C. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.1c05092
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
Ledwaba, R. S., Womack, J. C., Skylaris, C-K., & Ngoepe, P. E. (2021). Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code. Materials Today Communications, 27, [102380]. https://doi.org/10.1016/j.mtcomm.2021.102380
Jarvis, S. P., Sang, H., Junqueira, F., Gordon, O., Hodgkinson, J. E. A., Saywell, A., Rahe, P., Mamone, S., Taylor, S., Sweetman, A., Leaf, J., Duncan, D., Lee, T-L., Thakur, P. K., Hoffman, G., Whitby, R. J., Levitt, M. H., Held, G., Kantorovich, L., ... Jones, R. G. (Accepted/In press). Intramolecular water divining: Locating H2O inside a C60 cage. Communications Chemistry.
Huang, H., Blackman, O. F., Celorrio, V., & Russell, A. E. (2021). Isolating the contributions of surface Sn atoms in the bifunctional behaviour of PtSn CO oxidation electrocatalysts. Electrochimica Acta, 390, [138811]. https://doi.org/10.1016/j.electacta.2021.138811
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, 7(9), 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
Dagys, L., Bengs, C., & Levitt, M. H. (Accepted/In press). Low-Frequency Excitation of Singlet-Triplet Transitions. Application to Nuclear Hyperpolarization. The Journal of Chemical Physics, 1-9. https://doi.org/10.1063/5.0065863
Turlik, A., Ando, K., Mackey, P., Alcock, E., Light, M., McGlacken, G. P., & Houk, K. N. (2021). Mechanism and origins of stereoselectivity of the aldol-tishchenko reaction of sulfinimines. Journal of Organic Chemistry, 86(5), 4296-4303. https://doi.org/10.1021/acs.joc.0c02862
Peng, C., Bhandari, A., Dziedzic, J., Owen, J. R., Skylaris, C-K., & Kramer, D. (2021). Mechanism of Li nucleation at graphite anodes and mitigation strategies. Journal of Materials Chemistry A, 9(31), 16798-16804. https://doi.org/10.1039/D1TA03447B
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
Podda, E., Aragoni, M. C., Arca, M., Atzeni, G., Coles, S. J., Ennas, G., Isaia, F., Lippolis, V., Orrù, G., Scano, A., Orton, J., Pintus, A., & Scano, A. (2021). Morpholine- and Thiomorpholine-based amidodithiophosphonato nickel complexes: synthesis, characterization, P–N cleavage, antibacterial activity and silica nano-dispersion. Journal of Nanoscience and Nanotechnology, 21(5). https://doi.org/10.1166/jnn.2021.19058
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, 2(14), 4814-4823. 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
Yan, B., Horton, P. N., Weston, S. C., Russell, A. E., & Grossel, M. C. (2021). Novel TCNQ-stacking motifs in (12-Crown-4)-complexes of Alkali Metal TCNQ Salts. CrystEngComm. https://doi.org/10.1039/D1CE01075A
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
Bengs, C., Dagys, L., Moustafa, G., Whipham, J., Sabba, M., Kiryutin, A. S., Ivanov, K. L., & Levitt, M. H. (Accepted/In press). Nuclear singlet relaxation by chemical exchange. The Journal of Chemical Physics.
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
Gade, L., Ott, J. C., Suturina, E., Kuprov, I., Nehrkorn, J., Schnegg, A., & Enders, M. (2021). Observability of paramagnetic NMR signals at over 10 000 ppm chemical shifts. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.202107944
Sosa-Gil , C., Babiano , R., Cintas, P., Light, M., & Palacios, J. C. (2021). On the anomeric preference of the isothiocyanato group. New Journal of Chemistry, 2021(45), 14111-14125 . https://doi.org/10.1039/D1NJ00852H
Campisi, S., Capelli, S., Ferri, M., Villa, A., Dann, E., Wade, A., Wells, P. P., & Dimitratos, N. (Accepted/In press). On the role of bismuth as modifier in AuPdBi catalysts: Effects on liquid-phase oxidation and hydrogenation reactions. Catalysis Communications, 158, [106340]. https://doi.org/10.1016/j.catcom.2021.106340
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
Noori, Y., Meng, L., Hamdiyah, A. H. J., Zhang, W., Kissling, G., Han, Y., Abdelazim, N., Alibouri, M., Leblanc, K., Zhelev, N., Huang, R., Beanland, R., Smith, D., Reid, G., De Groot, K., & Bartlett, P. N. (2021). Phase change memory by GeSbTe electrodeposition in crossbar arrays. ACS Applied Electronic Materials, 3(8), 3610-3618. https://doi.org/10.1021/acsaelm.1c00491
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, 54(13), [134003]. https://doi.org/10.1088/1361-6455/ac08f3
Williams, K., Ruiz, S. A., Petroselli, C., Walker, N., Mckay Fletcher, D., Pileio, G., & Roose, T. (2021). Physical characterisation of chia mucilage polymeric gel and its implications on rhizosphere science - integrating imaging, MRI, and modelling to gain insights into plant and microbial amended soils. Soil Biology and Biochemistry, 162, [108404]. https://doi.org/10.1016/j.soilbio.2021.108404
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
Mao, D., Griffin, J. M., Dawson, R., Fairhurst, A., Gupta, G., & Bimbo, N. (2021). Porous materials for low-temperature H2S-removal in fuel cell applications. Separation and Purification Technology, 277, [119426]. https://doi.org/10.1016/j.seppur.2021.119426
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
Kempa, E. E., Galman, J. L., Parmeggiani, F., Marshall, J. R., Malassis, J. GJ., Fontenelle, C. Q., Vendeville, J. B., Linclau, B., Charnock, S. J., Flitsch, S. L., Turner, N. J., & Barran, P. E. (2021). Rapid screening of diverse biotransformations for enzyme evolution. JACS AU, 1(4), 508–516. https://doi.org/10.1021/jacsau.1c00027
Verma, P., Le Brocq, J. J. M., & Raja, R. (2021). Rational design and application of covalent organic frameworks for solar fuel production. Molecules, 26(14), [4181]. https://doi.org/10.3390/molecules26144181
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
Thomaston, J. L., Samways, M. L., Konstantinidi, A., Ma, C., Yanmei, H., Bruce Macdonald, H., Wang, J., Essex, J. W., DeGrado, W. F., & Kolocouris, A. (2021). Rimantadine binds to and inhibits the influenza A M2 proton channel without enantiomeric specificity. Biochemistry, 60(32), 2471–2482. https://doi.org/10.1021/acs.biochem.1c00437
Irvine, J., Rupp, J. L. M., Li, G., Xu, X., Haile, S., Qian, X., Snyder, A., Freer, R., Ekren, D., Skinner, S., Celikbilek, O., Chen, S., Tao, S., Shin, T. H., O’Hayre, R., Huang, J., Duan, C., Papac, M., Li, S., ... Garcia Martín, S. (2021). Roadmap on inorganic perovskites for energy applications. Journal of Physics: Energy, 3(3), [031502]. https://doi.org/10.1088/2515-7655/abff18
Huang, H., Hayes, E. T. C., Gianolio, D., Cibin, G., Hage, F. S., Ramasse, Q. M., & Russell, A. E. (2021). Role of SnO₂ in the bifunctional mechanism of CO oxidation at Pt-SnO₂ electrocatalysts. ChemElectroChem, 8(13), 2572-2582. https://doi.org/10.1002/celc.202100642
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
Hassan, M. G. (2021). Safety evaluation of leak in a storage tank using fault tree analysis and risk matrix analysis. Journal of Loss Prevention in the Process Industries, 73, [104597]. https://doi.org/10.1016/j.jlp.2021.104597
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 bromocyanofluoro pyridine nuclei: access to 5- and 6-alkynylfluoropyridinamidoximes scaffolds. European Journal of Organic Chemistry, 2021(30), 4393-4397. 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.
Johnson, P. B., Karvounis, A., Johnson Singh, H., Brereton, C. J., Bourdakos, K. N., Lunn, K., Roberts, J. J. W., Davies, D. E., Muskens, O. L., Jones, M. G., & Mahajan, S. (2021). Superresolved polarization-enhanced second-harmonic generation for direct imaging of nanoscale changes in collagen architecture. Optica, 8(5), 674-685. https://doi.org/10.1364/OPTICA.411325
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), 5164-5169. 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
Rodriguez Martinez, O., & Denuault, G. (2021). The influence of the oxygen reduction reaction (ORR) on Pt oxide electrochemistry. ChemElectroChem, 8(18), 3525-3532. https://doi.org/10.1002/celc.202100710
Brown, R. C. D. (Accepted/In press). The longer route can be better: Electrosynthesis in extended path flow cells. The Chemical Record.
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. (2021). The temperature stability and development of a broadband silver nanofluid for solar thermal applications. Energy Reports, 7(S2), 87-96. https://doi.org/10.1016/j.egyr.2021.02.049
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].
Crickmore, T. S., Sana, H. B., Mitchell, H., Clark, M. J., & Bradshaw, D. (2021). Toward sustainable syntheses of Ca-based MOFs. ChemComm. https://doi.org/10.1039/D1CC04032D
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
Choubeu, C. M. N., Ndosiri, B. N., Vezin, H., Minaud, C., Orton, J. B., Coles, S. J., & Nenwa, J. (2021). Tris(oxalato)chromate(III) hybrid salts templated by pyridinium and mixed pyridinium-ammonium cations: synthesis, structures and magnetism. Journal of Coordination Chemistry, 74(8), 1209-1221. https://doi.org/10.1080/00958972.2021.1890048
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, 230, 100-123. 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
Samways, M. L., Taylor, R. D., Bruce Macdonald, H., & Essex, J. W. (2021). Water molecules at protein-drug interfaces: computational prediction and analysis methods. Chemical Society Reviews, 50(16), 9104-9120. https://doi.org/10.1039/D0CS00151A
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

Book Chapters

Kanza, S. (2021). Academic’s Perspective on the Vision About the Technology Trends in the Next 5–10 Years. In K. Zupancic, T. Pavlek, & J. Erjavec (Eds.), Digital Transformation of the Laboratory: A Practical Guide to the Connected Lab Wiley. https://doi.org/10.1002/9783527825042.ch22
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
Kanza, S. (2021). Guidelines for Chemistry labs looking to go digital. In K. Zupancic, T. Pavlek, & J. Erjavec (Eds.), Digital Transformation of the Laboratory: A Practical Guide to the Connected Lab Wiley. https://doi.org/10.1002/9783527825042.ch13
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
Kanza, S. (2021). Understanding and defining the academic chemical laboratory’s requirements: Approach and scope of digitalization needed. In K. Zupancic, T. Pavlek, & J. Erjavec (Eds.), Digital Transformation of the Laboratory: A Practical Guide to the Connected Lab Wiley. https://doi.org/10.1002/9783527825042.ch12

Conferences

Parker, K., Kanza, S. (Ed.), Frey, J. G. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: A Career in Chemistry & Beyond. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0152
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
Pattison, D., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Applying Machine Learning to Structured Time-course sensor data. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0130
Peacock, A., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Assembling peptide and protein structures. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0131
Parker, K., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Knight, N. (Ed.) (2021). AI3SD Video: Building your professional contacts - Networking for Scientists and/or Introverts. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0146
Butler, K. T., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Calibrated deep representations and entropy based active learning for materials property prediction. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0143
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
Kanza, S., Knight, N., Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Collaborative Reports/Presentations. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0139
Kanza, S., Frey, J. G. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Cultivating your Web Presence. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0141
Munday, S., Kanza, S. (Ed.), Knight, N. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Data Analysis Case Study. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0126
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
Wilson, C., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Directed Assembly of Materials - A 50 year retrospective. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0128
Buurma, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: DNA: coding blocks for biocompatible assembly & disassembly. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0129
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
Kanza, S., Munday, S., Knight, N. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: GitHub & LaTeX Demo. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0122
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
Albrecht, T., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: How to detect unexpected features & physical processes in single-molecule data. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0132
Craigon, P., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Knight, N. (Ed.) (2021). AI3SD Video: Intro to Ethics. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0147
Kanza, S., Knight, N. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Intro to LaTeX. https://doi.org/10.5258/SOTON/P0120
Munday, S., Kanza, S. (Ed.), Knight, N. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Introduction to Git. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0121
Knight, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: LaTeX in Overleaf. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0123
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.), & Hooper, V. (Ed.) (2021). AI3SD Video: Machine Learning with Causality in Chemistry. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0133
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
Mulholland, A. J., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Multiscale simulation of biomolecular mechanisms and dynamics: from enzyme evolution to receptor activation. AI 4 Proteins Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0127
Kanza, S., Knight, N., & Frey, J. G. (Ed.) (2021). AI3SD Video: One does not simply "digitise scientific research": The challenges and opportunities of technology in the 21st century. CAPTURE TALK: SAMANTHA KANZA & NICOLA KNIGHT - ONE DOES NOT SIMPLY “DIGITISE SCIENTIFIC RESEARCH”: THE CHALLENGES AND OPPORTUNITIES OF TECHNOLOGY IN THE 21ST CENTURY., . https://media.medfarm.uu.se/play/video/14569
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
Knight, N., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Presenting in Person & Online. https://doi.org/10.5258/SOTON/P0137
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
Lightfoot, J., Mackenzie, H., Frey, J. G. (Ed.), Kanza, S. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Producing a good Poster. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0138
Munday, S., Kanza, S. (Ed.), Knight, N. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Producing Useful Code. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0124
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
Cumby, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Quantifying crystal similarity. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0142
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
Maurer, R. J., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Video: Simulation of chemical dynamics and spectroscopy with deep learning representations of electronic structure. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0145
Frey, J. G. (Ed.), Kanza, S. (Ed.), Knight, N. (Ed.), Vekassy, A., Fenzl, A., Gulsen, E., Zewdu, H., Longio, J., Hoffman, M., Barrett, R., Khondaker, R., Catton, A., Dong, H., Calvache, K., Patel, K., Wong, K., Greenhalgh, L., Clements, R. J., Allam, T., ... Brocklesby, W. (2021). AI3SD Video: Skills4Scientists - Poster & Careers Symposium - Poster Compilation. Poster session presented at Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0158
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
Munday, S., Kanza, S. (Ed.), Knight, N. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Typing, Variables, Data Types & Functions. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0125
Coles, S. J., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Video: Understanding the solid form: Structural Systematics and Quantum Crystallography. Machine Learning for Materials & Chemicals Seminar Series 2021, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/P0144
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
Frey, J. G., Kanza, S. (Ed.), & Knight, N. (Ed.) (2021). AI3SD Video: Why you should take up PhD Opportunities in the Physical Sciences. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0157
Hewitt, S., Frey, J. G. (Ed.), Kanza, S. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Writing a CV. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0140
Callaghan, S., Frey, J. G. (Ed.), Kanza, S. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Video: Writing a good Abstract & Best Practices for Scientific Communication. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0136
Kanza, S., Frey, J. G. (Ed.), & Knight, N. (Ed.) (2021). AI3SD Video: Writing an ethics application. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/P0148
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.
Beg, M., Fangohr, H., & Lang, M. (2021). DD-04 - Spin-Polarised Current Bloch Point Manipulation. Paper presented at 2021 INTERMAG Conference, . https://doi.org/10.48448/m10q-ry94
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

Letters/Editorials

Brewer, S. J., Pearson, S., Maull, R., Frey, J. G., Zisman, A., Parr, G., McMillan, A., Cameron, S., Blackmore, H., Manning, L., Bidaut, L., Kanza, S. (Ed.), & Sumner, J. (Ed.) (2021). A trust framework for digital food systems. Nature Food, 2(8), 543-545. https://doi.org/10.1038/s43016-021-00346-1
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

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
Cumby, J. (Ed.), Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (2021). AI3SD Project: Interpretable crystal descriptions across length scales for materials discovery. (AI3SD-Project-Series; No. 6). University of Southampton. https://doi.org/10.5258/SOTON/P0038
Hill, G. J., Hill, A. N., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Project: Optimising Flatland: Inverse design of desalination membranes. (AI3SD-Project-Series; No. 5). University of Southampton. https://doi.org/10.5258/SOTON/P0040
Pauli, M., Hiscock, J. R., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). Humans of AI3SD: Dr Jennifer Hiscock. (Humans-of-AI3SD; No. 8). University of Southampton. https://doi.org/10.5258/SOTON/P0044
Pauli, M., Immanuel-Bittner, M., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). Humans of AI3SD: Dr Martin Immanuel-Bittner. (Humans-of-AI3SD; No. 10). University of Southampton. https://doi.org/10.5258/SOTON/P0154
Pauli, M., Watson, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). Humans of AI3SD: Dr Nicholas Watson. (Humans-of-AI3SD; No. 9). University of Southampton. https://doi.org/10.5258/SOTON/P0153
Pauli, M., Prytkova, E., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). Humans of AI3SD: Ms Ekatarina Prytkova. (Humans-of-AI3SD; No. 12). University of Southampton. https://doi.org/10.5258/SOTON/P0156
Pauli, M., Vannuccini, S., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). Humans of AI3SD: Simone Vannuccini. (Humans-of-AI3SD). University of Southampton. https://doi.org/10.5258/SOTON/P0155
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

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
Perry, S. C., Mavrikis, S., Wang, L., & Ponce de León, C. (2021). Future perspectives for the advancement of electrochemical hydrogen peroxide production. Current Opinion in Electrochemistry, 30, [100792]. https://doi.org/10.1016/j.coelec.2021.100792
Mavrikis, S., Perry, S., 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
Ettabib, M. A., Marti, A., Liu, Z., Bowden, B. M., Zervas, M. N., Bartlett, P. N., & Wilkinson, J. S. (2021). Waveguide enhanced Raman spectroscopy for biosensing: a review. ACS Sensors, 6(6), 2025–2045. https://doi.org/10.1021/acssensors.1c00366

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.