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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
Ideböhn, V., Sterling, A. J., Wallner , M., Olsson , E., Squibb , R. J., Miniotaite , U., Forsmalm, E., Forsmalm , M., Stranges, S., Dyke, J., Duarte, F., Eland , J. H. D., & Feifel , R. (2022). Single photon double and triple ionization of allene. Physical Chemistry Chemical Physics, 2022(24), 786-796. https://doi.org/10.1039/D1CP04666G
Dogan, H. Z., Selçuki, N. A., Coles, S. J., & Şengül, A. (2022). Unprecedented platinum(II) coordination compound of sterically hindered 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine ligand. Inorganica Chimica Acta, 529, [120665]. https://doi.org/10.1016/j.ica.2021.120665
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, 59(12), 1199-1207. 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
Korenchan, D. E., Lu, J., Levitt, M. H., & Jerschow, A. (2021). 31P nuclear spin singlet lifetimes in a system with switchable magnetic inequivalence: experiment and simulation: experiment and simulation. Physical Chemistry Chemical Physics, 23(35), 19465-19471. https://doi.org/10.1039/D1CP03085J, https://doi.org/10.1039/D1CP03085J
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
Leroy, C., Bonhomme-Coury, L., Gervais, C., Tielens, F., Babonneau, F., Daudon, M., Bazin, D., Letavernier, E., Laurencin, D., Iuga, D., Hanna, J. V., Smith, M., & Bonhomme, C. (2021). A novel multinuclear solid-state NMR approach for the characterization of kidney stones. Magnetic Resonance, 2(2), 653–671. https://doi.org/10.5194/mr-2-653-2021
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, 7(33), [eabi4763].
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
Porges, E., Jenner, D., Taylor, A. W., Harrison, J. S. P., De Grazia, A., Hailes, A. R., Wright, K. M., Whelan, A. O., Norville, I. H., Prior, J. L., Mahajan, S., Rowland, C. A., Newman, T. A., & Evans, N. D. (2021). Antibiotic-loaded polymersomes for clearance of intracellular burkholderia thailandensis. ACS Nano, 15(12), 19284-19297. https://doi.org/10.1021/acsnano.1c05309
Schiemann, O., Heubach, C. A., Abdullin, D., Ackermann, K., Azarkh, M., Bagryanskaya, E., Drescher, M., Endeward, B., Freed, J. H., Galazzo, L., Goldfarb, D., Hett, T., Esteban Hofer, L., Fábregas Ibáñez, L., Hustedt, E. J., Kucher, S., Kuprov, I., Lovett, J. E., Meyer, A., ... Jeschke, G. (2021). Benchmark Test and Guidelines for DEER/PELDOR Experiments on Nitroxide-Labeled Biomolecules. Journal of the American Chemical Society, 143(43), 17875–17890. https://doi.org/10.1021/jacs.1c07371
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
Otaif, H. Y., Adams, S. J., Horton, P., Coles, S. J., Beames, J. M., & Pope, S. J. A. (2021). Bis-cyclometalated iridium(III) complexes with terpyridine analogues: syntheses, structures, spectroscopy and computational studies. RSC Advances, 11(63), 39718-39727. https://doi.org/10.1039/D1RA07213G
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
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. A., Lee, T. L., Thakur, P. K., Hoffman, G., Whitby, R. J., Levitt, M. H., Held, G., Kantorovich, L., ... Jones, R. G. (2021). Chemical shielding of H₂O and HF encapsulated inside a C₆₀ cage. Communications Chemistry, 4(1), [135]. https://doi.org/10.1038/s42004-021-00569-0
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
Montis, R., Hursthouse, M., Kendrick, J., Howe, J., & Whitby, R. J. (2021). Combining structural rugosity and crystal packing comparison: A route to more polymorphs? Crystal Growth & Design, 559 - 569. https://doi.org/10.1021/acs.cgd.1c01132
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
Jacobs, N., Brewer, S. J., Craigon, P., Frey, J. G., Gutierrez, A., Kanza, S., Manning, L., Munday, S., Pearson, S., & Sacks, J. (2021). Considering the ethical implications of digital collaboration in the Food Sector. Patterns, 2(11), [100335]. https://doi.org/10.1016/j.patter.2021.100335
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.
Montis, R., Aragoni, M. C., Arca, M., Coles, S. J., Lippolis, V., Milia, J., Orton, J. B., Pala, L., Picci, G., Pivetta, T., & Caltagirone, C. (2021). Coordination Chemistry and Sensing Properties Towards Anions and Metal Ions of a Simple Fluorescent Urea. European Journal of Inorganic Chemistry, 2021(37), 3878-3885. https://doi.org/10.1002/ejic.202100580
Johnston, S., Kemp, L., Turay, B., Simonov, A. N., Suryanto, B. H. R., & MacFarlane, D. R. (2021). Copper-Catalyzed Electrosynthesis of Nitrite and Nitrate from Ammonia: Tuning the Selectivity via an Interplay Between Homogeneous and Heterogeneous Catalysis. ChemSusChem, 14(21), 4793-4801. https://doi.org/10.1002/cssc.202101557
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
Herniman, J., Langley, G. J., Worsley, P., Bader, D. L., & Greenhill, R. (2021). Development of ultra‐high‐performance supercritical fluid chromatography‐mass spectrometry assays to analyze potential biomarkers in sweat. Journal of Separation Science. https://doi.org/10.1002/jssc.202100261
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
Noori, Y., Thomas, S., Ramadan, S., Greenacre, V., Abdelazim, N., Han, Y., Zhang, J., Beanland, R., Hector, A. L., Klein, N., Reid, G., Bartlett, P. N., & De Groot, K. (2021). Electrodeposited WS₂ monolayers on patterned graphene. 2D Materials, 9(1), [015025]. https://doi.org/10.1088/2053-1583/ac3dd6
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
Cheng, H., Garcia-Araez, N., & Hector, A. L. (2021). Enhancing the performance of hard carbon for sodium-ion batteries by coating with silicon nitride/oxycarbide nanoparticles. Materials Advances, 2(24), 7956-7966. https://doi.org/10.1039/D1MA00613D
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, 64(6), 1138-1148. https://doi.org/10.1080/10402004.2021.1922790, https://doi.org/10.1080/10402004.2021.1922790
Bacanu, G. R., Jafari, T., Aouane, M., Rantaharju, J., Walkey, M., Hoffman, G., Shugai, A., Nagel, U., Jiménez-ruiz, M., Horsewill, A. J., Rols, S., Rõõm, T., Whitby, R. J., & Levitt, M. H. (2021). Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule. The Journal of Chemical Physics, 155(14), 144302. [144302]. https://doi.org/10.1063/5.0066817
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
Bruno, I., Coles, S. J., Koch, W., McEwen, L., Meyers, F., & Stall, S. (2021). FAIR and Open Data in Science: The Opportunity for IUPAC. Chemistry International, 43(3). https://doi.org/10.1515/ci-2021-0304
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
Sinnaeve, D., Bouzayene, A. B., Ottoy, E., Hofman, G-J., Erdmann, E., Linclau, B., Kuprov, I., Martins, J. C., Torbeev, V., & Kieffer, B. (2021). Fluorine NMR study of proline-rich sequences using fluoroprolines. Magnetic Resonance, 795-813. https://doi.org/10.5194/mr-2-795-2021
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
Novakovic, M., Jayanthi, S., Lupulescu, A., Grazia Concilio, M., Kim, J., Columbus, D., Kuprov, I., & Frydman, L. (2021). Heteronuclear transfers from labile protons in biomolecular NMR: Cross polarization, revisited. Journal of Magnetic Resonance, 333, [107083]. https://doi.org/10.1016/j.jmr.2021.107083
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
Fu, Q., Hanrahan, N., Xu, L., Lane, S., Lin, D., Jung, Y., & Richardson, D. J. (Accepted/In press). High-power, high-efficiency, all-fiberized laser-pumped, 260-nm, deep-UV laser for bacterial deactivation. Optics Express, 29(26), 42485-42494. https://doi.org/10.1364/OE.441248
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.
Elgar, C. E., Otaif, H. Y., Zhang, X., Zhao, J., Horton, P., Coles, S. J., Beames, J. M., & Pope, S. J. A. (2021). Iridium(III) sensitisers and energy upconversion: the influence of ligand structure upon TTA-UC performance. Chemistry - A European Journal, 27(10), 3427-3439. https://doi.org/10.1002/chem.202004146
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. E., 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
Perez rodriguez, S., Fitch, S., Bartlett, P. N., & Garcia-Araez, N. (2021). LiFePO4 battery material for the production of lithium from brines: Effect of brine composition and benefits of dilution. ChemSusChem. https://doi.org/10.1002/cssc.202102182
Robinson, F., Sethi, V., De Groot, K., Hector, A. L., Huang, R., & Reid, G. (2021). Low pressure CVD of GeE (E = Te, Se, S) thin films from alkylgermanium chalcogenolate precursors and effect of the deposition temperature on the thermoelectric performance of GeTe. ACS Applied Materials & Interfaces, 13(40), 47773-47783. https://doi.org/10.1021/acsami.1c14237
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, 155(15), 1-9. [154201]. https://doi.org/10.1063/5.0065863
Rees, G. J., Pitak, M., Lari, A., Day, S. P., Yates, J. R., Gierth, P., Barnsley, K., Smith, M., Coles, S. J., Hanna, J. V., & Wallis, J. D. (2021). Mapping of N-C bond formation from a series of crystalline peri-substituted naphthalenes by charge density and solid-state NMR methodologies. Angewandte Chemie International Edition, 60(44), 23878-23884. https://doi.org/10.1002/anie.202111100
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
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
Garcia-Araez, N., Padmanabhan, V., & Meddings, N. (2021). Negating the interfacial resistance between solid and liquid electrolytes for next-generation lithium batteries. ACS Applied Materials & Interfaces. https://doi.org/10.1021/acsami.1c17247
King, R. P., Levason, W., & Reid, G. (2021). Neutral and cationic germanium(iv) fluoride complexes with phosphine coordination-synthesis, spectroscopy and structures. Dalton Transactions, 50(47), 17751-17765. https://doi.org/10.1039/d1dt03339e
Sun, W., Raimbach, W., Elliott, L. D., Booker-Milburn, K. I., & Harrowven, D. C. (2021). New Approaches to Ondansetron and Alosetron Inspire a Versatile, Flow Photochemical Method for Indole Synthesis. ChemComm. https://doi.org/10.1039/D1CC05700F
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
Alexander, F. M., Fonrouge, S. F., Borioni, J. L., Del Pópolo, M. G., Horton, P., Coles, S. J., Hutchings, B. P., Crawford, D. E., & James, S. L. (2021). Noria and its derivatives as hosts for chemically and thermally robust Type II porous liquids. Chemical Science, 12(42), 14230-14240. https://doi.org/10.1039/D1SC03367K
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, 23(38), 6755-6760. 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, 60(42), 22856-22864. 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
Li, H., Lampkin, J., Chien, Y-C., Furness, L., Brandell, D., Lacey, M., & Garcia-Araez, N. (2021). Operando characterization of active surface area and passivation effects on sulfur-carbon composites for lithium-sulfur batteries. Electrochimica Acta, 403, [139572]. https://doi.org/10.1016/j.electacta.2021.139572
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
Altahan, M. A., Beckett, M. A., Coles, S. J., & Horton, P. N. (2021). Oxidoborates templated by cationic nickel(II) complexes and self-assembled from B(OH)₃. Inorganics, 9(9), [68]. https://doi.org/10.3390/inorganics9090068
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. C., 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
Morgan, L., Mercer, M., Bhandari, A., Peng, C., Islam, M. M., Yang, H., Holland, J. O., Coles, S. W., Sharpe, R., Walsh, A., Morgan, B. J., Kramer, D., Islam, S. M., Hoster, H., Edge, J. S., & Skylaris, C-K. (2021). Pushing the boundaries of lithium battery research with atomistic modelling on diﬀerent scales. Progress in Energy, [012002]. https://doi.org/10.1088/2516-1083/ac3894
King, R. P., Greenacre, V., Levason, W., Dyke, J., & Reid, G. (2021). Pyramidal dicationic Ge(II) complexes with homoleptic neutral pnictine coordination: a combined experimental and density functional theory study. Inorganic Chemistry, 60(16), 12100–12108. https://doi.org/10.1021/acs.inorgchem.1c01308
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
The COVID-19 Genomics UK (COG-UK) Consortium, & Saeed, K. (2021). Recurrent emergence of SARS-CoV-2 spike deletion H69/V70 and its role in the Alpha variant B.1.1.7. Cell Reports, 35(13), 109292. [109292]. https://doi.org/10.1016/j.celrep.2021.109292, https://doi.org/10.1016/j.celrep.2021.109292
Linclau, B., Wang, Z., Jefferies, B., Graton, J., Le Questel, J-Y., Carbajo San Martin, J., Scott, J. S., & Sinnaeve, D. (2021). Relating Conformational Equilibria to Conformer-Specific Lipophilicities: New Opportunities in Drug Discovery. Angewandte Chemie, [e202114862]. https://doi.org/10.1002/anie.202114862
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
Fugu, M. B., Coley, J., Dickinson, I. F., Orton, J. B., Klooster, W., Gleeson, M. P., & Jones, L. F. (2021). Slight ligand modifications within multitopic linear hydroxamates promotes connectivity differences in Cu(ii) 1-D coordination polymers. CrystEngComm, 23(32), 5531-5539. https://doi.org/10.1039/d1ce00807b
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, 22(19), 2004-2013. 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
Abdullah, N., Ozair, L. N., Samsudin, H., Tizzard, G. J., Coles, S. J., & Mohamadin, M. I. (2021). Structural variability and thermally-induced mesomorphisms in complexes of copper(II) with 4-halobenzoates, 2,2'-bipyridine and 4,4'-bis(dodecyl)-2,2'-bipyridine. Journal of Coordination Chemistry, 74(12), 1947-1964. https://doi.org/10.1080/00958972.2021.1940980
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

Book

Perry, S. (2021). Electrochemical Carbon Dioxide Reduction. De Gruyter. https://doi.org/10.1515/9781501522239

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 (pp. 1-35). (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

Conferences

Kanza, S., Knight, N., Frey, J. G., Munday, S., & Coles, S. J. (Eds.) (2021). AI3SD Series: Skills4Scientists 2021. Skills4Scientists Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0180
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
Vidler, L., Frey, J. G., Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: A vision of Medicinal Chemistry for the future. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0167
Isayev, O., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Accelerating design of organic materials with machine learning and AI. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0162
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
Sabeur, Z., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Artificial Intelligence for Safer Urban Space. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0173
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
Kulik, H., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Audacity of huge: Machine Learning for the discovery of transition metal catalysts and materials. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0172
Hastings, J., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Automated Chemical Ontology Expansion. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0154
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
Jansen, J., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Chemical Space Exploration. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0170
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
Fleming, T., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Combining robotics and Machine Learning for accelerated drug discovery. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0160
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
Zdrazil, B., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Data-Driven Molecular Design in Computational Toxicology. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0174
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
Giannotti, F., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Explainable Machine Learning for Trustworthy AI. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0157
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
Schymanski, E., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Finding Small Molecules in Big Data. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0175
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
Zednik, C., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: How can Explainable AI help scientific exploration?. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0156
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
Yuan, Y. J., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Hyperparameter Optimisation for Graph Neural Networks. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0171
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
Langbein, F. C., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Learning to Control Quantum Systems Robustly. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0163
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
Engkvist, O., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Machine Learning and AI for Drug Design. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0161
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
von Lilenfeld, A., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Quantum Machine Learning. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0165
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
Milo, A., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Statistics Are a Girl’s best Friend: Expanding the mechanistic Study Toolbox with Data Science. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0158
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
Kraft, M., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: The Universal Digital Twin – accessing the world of chemistry. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0169
Tilly, J., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: The Variational Quantum Eigensolver - progress and near term applications for quantum chemistry. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0164
Willighagen, E. L., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: Towards Biological Plausibility Using Linked Open Data. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0155
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
Dossetter, A. G., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Video: What a Medicinal Chemist Needs to Know about Explainable Artificial Intelligence. AI3SD Autumn Seminar Series 2021, . https://doi.org/10.5258/SOTON/AI3SD0168
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
Saywell, J., Carey, M., Dedes, N., Kuprov, I., & Freegarde, T. (2021). Can optimised pulses improve the sensitivity of atom interferometers? In M. J. Padgett, K. Bongs, A. Fedrizzi, & A. Politi (Eds.), Quantum Technology: Driving Commercialisation of an Enabling Science II [118810R] (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 11881). https://doi.org/10.1117/12.2598991
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
Frey, J. G., & Kanza, S. (Ed.) (2021). How do we shape the future?. The Future of Chemistry in the World of AI, Online, . https://doi.org/10.5258/SOTON/P0151
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
Frey, J. G., & Kanza, S. (Ed.) (2021). Networks 4 Augmented Chemical Intelligence?. Machine Learning / Big Data Workshop, . https://doi.org/10.5258/SOTON/AI3SD0130

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

Reports

Pauli, M., Cumby, J., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2022). Humans of AI3SD: Dr James Cumby. (Humans-of-AI3SD; No. 16). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0179
Pauli, M., Butler, K. T., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2022). Humans of AI3SD: Dr Keith Butler. (Humans-of-AI3SD; No. 15). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0178
Pauli, M., Nurmikko-Fuller, T., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2022). Humans of AI3SD: Dr Tehri Nurmikko-Fuller. (Humans-of-AI3SD; No. 17). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0182
Pauli, M., Beckles, Z., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2022). Humans of AI3SD: Dr Zosia Beckles. (Humans-of-AI3SD; No. 14). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0177
Warr, W., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI 4 Proteins: Protein Structure Prediction. (AI3SD-Event-Series; No. 23). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0176
Kanza, S., Knight, N., & Frey, J. G. (Ed.) (2021). AI3SD Paperless Lab Conference Report 2019. (AI3SD-Event-Series; No. 9). University of Southampton. https://doi.org/10.5258/SOTON/P0011
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., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (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

Reviews

Way, C. J., Hudson, M., Williams, I., & Langley, G. J. (Accepted/In press). Evidence of underestimation in microplastic research: a meta-analysis of recovery rate studies. Science of the Total Environment, 805, [150227]. https://doi.org/10.1016/j.scitotenv.2021.150227
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
Smith, M. E. (2021). Recent progress in solid-state nuclear magnetic resonance of half-integer spin low-γ quadrupolar nuclei applied to inorganic materials. Magnetic Resonance in Chemistry, 59(9-10), 864-907. https://doi.org/10.1002/mrc.5116
Eills, J., Hale, W. G., & Utz, M. (2021). Synergies between hyperpolarized NMR and microfluidics: a review. Progress in Nuclear Magnetic Resonance Spectroscopy. https://doi.org/10.1016/j.pnmrs.2021.09.001

Theses

Zhang, S. (2021). New Macrocycles For the Synthesis of Rotaxanes and Catenanes. University of Southampton.
Maynard, J. R. J. (2021). Synthesis and applications of functional interlocked molecules: anion-π catalysis and mechanically chiral structures. University of Southampton.