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Khan, A. Z., Alitt, J., Germaney, R., Hamada, I., Wells, P. P., Dimitratos, N., Catlow, C. R. A., Villa, A., & Chutia, A. (Accepted/In press). A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces. Royal Society Open Science. https://doi.org/0.1098/rsos.211516
Zhang, M., Fop, S., Kramer, D., Garcia-Araez, N., & Hector, A. L. (2022). A La and Nb co-doped BaTiO3 film with positive-temperature-coefficient of resistance for thermal protection of batteries. Journal of Materials Chemistry A, 10(21), 11587 - 11599. https://doi.org/10.1039/D2TA00998F
Moehl, G. E. H. K., Nasir, T., Han, Y., Noori, Y., Huang, R., Beanland, R., Bartlett, P. N., & Hector, A. L. (2022). AC-assisted deposition of aggregate free silica films with vertical pore structure. Nanoscale, 14(14), 5404-5411. https://doi.org/10.1039/D1NR08253A
Zhu, Q., Johal, J., Widdowson, D. E., Pang, Z., Li, B., Kane, C. M., Kurlin, V., Day, G. M., Little, M. A., & Cooper, A. I. (2022). Analogy powered by prediction and structural invariants: computationally-led discovery of a mesoporous hydrogen-bonded organic cage crystal. Journal of the American Chemical Society. https://doi.org/10.1021/jacs.2c02653
Goldup, S., Maynard, J., Galmés, B., Stergiou, A., Symes, M., & Frontera, A. (2022). Anion-π catalysis enabled by the mechanical bond. Angewandte Chemie International Edition, 61(12), [e202115961]. https://doi.org/10.1002/anie.202115961
Frey, J. G. (2022). Artificial intelligence and chemistry. Chemistry International, 44(2). https://doi.org/10.1515/ci-2022-0202
Way, C. J., Hudson, M., Williams, I., Langley, G. J., & Marsh, R. (2022). Assessing the effectiveness of microplastic extraction methods on fishmeal with different properties. Analytical Methods, 14(6), 606-619. https://doi.org/10.1039/D1AY02154K
Soares, C. O., Buvat, G., González Hernández, Y., Garbarino, S., Duca, M., Ruediger, A., Denuault, G., Tavares, A., & Guay, D. (Accepted/In press). Au(001) Thin films: impact of structure and mosaicity on the Oxygen Reduction Reaction in Alkaline Medium. ACS Catalysis, 2022(12), 1664–1676. https://doi.org/10.1021/acscatal.1c04407
McCoy, M. A., Spicer, D., Wells, N. J., Hoogewijs, K., Fiedler, M., & Baud, M. G. J. (2022). Biophysical survey of small-molecule β-catenin inhibitors: A cautionary tale. Journal of Medicinal Chemistry, 65(10), 7246–7261. https://doi.org/10.1021/acs.jmedchem.2c00228
Ekberg, V., Samways, M. L., Misini Ignjatovic, M., Essex, J. W., & Ryde, U. (2022). Comparison of grand canonical and conventional molecular dynamics simulation methods for protein-bound water networks. ACS Physical Chemistry Au. https://doi.org/10.1021/acsphyschemau.1c00052
Soulé, S., Moehl, G. E., Huang, R., Noori, Y. J., Kiang, K. S., Kees de Groot, C. H., Beanland, R., Smith, D. C., & Hector, A. L. (2022). Confining the growth of mesoporous silica films into nanospaces: towards surface nanopatterning. Nanoscale Advances, 4(4), 1105-1111. https://doi.org/10.1039/d1na00654a
Willoughby, C., & Frey, J. G. (2022). Data management matters. Digital Discovery. https://doi.org/10.1039/D1DD00046B
Balodis, M., Cordova, M., Hofstetter, A., Day, G. M., & Emsley, L. (2022). De novo crystal structure determination from machine learned chemical shifts. Journal of the American Chemical Society, 144(16), 215−7223. https://doi.org/10.1021/jacs.1c13733
et al. (2022). Deoxyribonucleic acid encoded and size-defined π‑stacking of perylene diimides. Journal of the American Chemical Society, 144(1), 368−376. https://doi.org/10.1021/jacs.1c10241
Barker, S. J., Dagys, L., Hale, W. G., Ripka, B. H., Eills, J., Sharma, M., Levitt, M. H., & Utz, M. (2022). Direct production of a hyperpolarized metabolite on a microfluidic chip. Analytical Chemistry, 94(7), 3260-3267. https://doi.org/10.1021/acs.analchem.1c05030
Ge, Y., Wych, D. C., Samways, M. L., Wall, M. E., Essex, J. W., & Mobley, D. L. (2022). Enhancing sampling of water rehydration on ligand binding: a comparison of techniques. Journal of Chemical Theory and Computation, 18(3), 1359–1381. https://doi.org/10.1021/acs.jctc.1c00590
Jose, A., Guest, D., LeGay, R., Tizzard, G. J., Coles, S. J., Derveni, M., Wright, E., Marrison, L., Lee, A. A., Morris, A., Robinson, M., von Delft, F., Fearon, D., Koekemoer, L., Matviuk, T., Aimon, A., Schofield, C. J., Malla, T. R., London, N., ... The, C. (Accepted/In press). Expanding the repertoire of low-molecular-weight pentafluorosulfanyl-substituted scaffolds. ChemMedChem, 17(7), e202100641. [e202100641]. https://doi.org/10.1002/cmdc.202100641
Ajavakom, V., Pandokrak, P., Salim, S. S., Moustafa, G., Bellingham, R. K., Hill-Cousins, J. T., Ajavakom, A., & Brown, R. C. D. (2022). Formation of seven-membered rings by RCM of vinyl bromides. Synlett. https://doi.org/10.1055/a-1845-4195
Reid, L. M., Guzzetti, I., Svensson, T., Carlsson, A. C., Su, W., Leek, T., von Sydow, L., Czechtizky, W., Miljak, M., Verma, C., De Maria, L., & Essex, J. W. (2022). How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG? Chemical Science, 13(7), 1957-1971. https://doi.org/10.1039/d1sc03496k
Dagys, L., & Bengs, C. (2022). Hyperpolarization read-out through rapidly rotating fields in the zero- and low-field regime. Physical Chemistry Chemical Physics, 24(14), 8321-8328. https://doi.org/10.1039/d1cp04653e
Garcia-Araez, N., Chien, Y-C., Li, H., Lampkin, J., Hall, S., Brand, W., & Brandell, D. (2022). Impact of compression on the electrochemical performance of the sulfur/carbon composite electrode in lithium–sulfur batteries. Batteries and Supercaps. https://doi.org/10.1002/batt.202200058
Mohamed, N. A. . N., Han, Y., Hector, A. L., Houghton, A., Hunter-Sellars, E., Reid, G., Williams, D., & Zhang, W. (2022). Increasing the diameter of vertically aligned, hexagonally ordered pores in mesoporous silica thin films. Langmuir, 38(7), 2257-2266. https://doi.org/10.1021/acs.langmuir.1c02854
Bhowmik, A., Carrasco-Busturia, D., Jankowski, P., Raccichini, R., Garcia-Araez, N., & García-Lastra, J. M. (2022). Influence of the ionic coordination on the cathode reaction mechanisms of Al/S batteries. The Journal of Physical Chemistry C, 126(1), 40-47. https://doi.org/10.1021/acs.jpcc.1c08426
Lawrence, M. J., Celorrio, V., Sargeant, E., Huang, H., Rodríguez-López, J., Zhu, Y., Gu, M., Russell, A. E., & Rodriguez, P. (2022). Insight into the activity and selectivity of nanostructured copper titanates during electrochemical conversion of CO2 at neutral pH via in situ X-ray absorption spectroscopy. ACS Applied Materials & Interfaces, 14(2), 2742-2753. https://doi.org/10.1021/acsami.1c19298
Limburn, G., Davies, D., Langridge, N., Malik, Z., Williamson, B., Scanlon, D., & Hyett, G. (2022). Investigation of Factors Affecting the Stability of Compounds formed by Isovalent Substitution in Layered Oxychalcogenides, Leading to Identification of Ba₃Sc₂O₅Cu₂Se₂, Ba₃Y₂O₅Cu₂S₂, Ba₃Sc₂O₅Ag₂Se₂and Ba₃In₂O₅Ag₂Se₂. Journal of Materials Chemistry C, 10(10), 3784-3795. https://doi.org/10.1039/D1TC05051F
Concilio, M. G., Kuprov, I., & Frydman, L. (2022). J -Driven dynamic nuclear polarization for sensitizing high field solution state NMR. Physical Chemistry Chemical Physics, 24(4), 2118-2125. https://doi.org/10.1039/d1cp04186j
Kasama, K., Hinami, Y., Mizuno, K., Horino, S., Nishio, T., Yuki, C., Kanomata, K., Moustafa, G., Gröger, H., & Akai, S. (2022). Lipase-catalyzed Kinetic Resolution of C1-symmetric heterocyclic biaryls. Chemical and Pharmaceutical Bulletin, 70(5), 391-399. https://doi.org/10.1248/cpb.c22-00021
Miles, C. M., Hsu, P. C., Dixon, A. M., Khalid, S., & Sosso, G. C. (2022). Lipid bilayers as potential ice nucleating agents. Physical Chemistry Chemical Physics, 24(11), 6476-6491. https://doi.org/10.1039/d1cp05465a
Sawicka, N., Craze, C. J., Horton, P. N., Coles, S. J., Richards, E., & Pope, S. J. A. (2022). Long-lived, near-IR emission from Cr(iii) under ambient conditions. Chemical Communications, 58(38), 5733-5736. https://doi.org/10.1039/d2cc01434c
Lister, A., Avershina, E., Devitt, G., Hanrahan, N., Highmore, C., Webb, J., Muller, F., Mahajan, S., Norway, D. O. B. I. N. U. O. A. S. H. . ., & Ahamed, S. R. (2022). Multi-excitation raman spectroscopy complements whole genome sequencing for rapid detection of bacterial infection and resistance in WHO priority pathogens. bioRxiv. https://doi.org/10.1101/2022.02.08.479540
Webb, J., Lister, A., Highmore, C., Hanrahan, N., Read, J. A., Munro, A. P. S., Tan, S., Allan, R., Faust, S., & Mahajan, S. (2022). Multi-excitation Raman spectroscopy for label-free, strain-level characterization of bacterial pathogens in artificial sputum media. Analytical Chemistry, 94(2), 669-677. https://doi.org/10.1021/acs.analchem.1c02501
Keeley, J., Choudhury, T., Galazzo, L., Bordignon, E., Feintuch, A., Goldfarb, D., Russell, H., Taylor, M. J., Lovett, J. E., Eggeling, A., Fábregas Ibáñez, L., Keller, K., Yulikov, M., Jeschke, G., & Kuprov, I. (2022). Neural networks in pulsed dipolar spectroscopy: a practical guide. Journal of Magnetic Resonance, 338, [107186]. https://doi.org/10.1016/j.jmr.2022.107186
Li, H., Lampkin, J., Chien, Y-C., Furness, L., Brandell, D., Lacey, M., & Garcia-Araez, N. (2022). 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
Parkinson, E. J., Knigge, C., Matthews, J. H., Long, K. S., Higginbottom, N., Sim, S. A., & Mangham, S. W. (2022). Optical line spectra of tidal disruption events from reprocessing in optically thick outflows. Monthly Notices of the Royal Astronomical Society, 510(4), 5426-5443. https://doi.org/10.1093/mnras/stac027, https://doi.org/10.1093/mnras/stac027
Morado, J., Mortenson, P. N., Verdonk, M. L., Ward, R. A., Essex, J. W., & Skylaris, C-K. (2022). ParaMol: A package for parametrization of molecular mechanics force fields. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.0c01444
Arumugam, S., Li, Y., Pearce, J. E., Court, K. L., Piana, G., Jackman, E. H., Ward, O. J., Charlton, M. D. B., Tudor, J., Harrowven, D. C., & Beeby, S. P. (2022). Printable bifluorene based ultra-violet (UV) organic light-emitting electrochemical cells (OLECs) with improved device performance. Organic Electronics, 105, [106513]. https://doi.org/10.1016/j.orgel.2022.106513
Brereton, C. J., Yao, L., Davies, E. R., Zhou, Y., Vukmirovic, M., Bell, J., Wang, S., Ridley, R., Dean, L., Andriotis, O., Conforti, F., Brewitz, L., Mohammed, S., Wallis, T., Tavassoli, A., Ewing, R., Alzetani, A., Marshall, B., Fletcher, S. V., ... Jones, M. (2022). Pseudohypoxic HIF pathway activation dysregulates collagen structure-function in human lung fibrosis. eLife, 11, [e69348]. https://doi.org/10.7554/eLife.69348
Robertson, T., Clarke, L., & Mewis, R. (2022). Rapid SABRE catalyst scavenging using functionalized silicas. Molecules, 27(2), [332]. https://doi.org/10.3390/molecules27020332
Bavinton, C. E., Sternke-Hoffmann, R., Yamashita, T., Knipe, P., Hamilton, A. D., Luo, J., & Thompson, S. (2022). Rationally designed helical peptidomimetics disrupt alpha–synuclein fibrillation. Chemical Communications, 58(33), 5132-5135. https://doi.org/10.1039/D2CC00212D
Amin, A., Huang, R., Newbrook, D., Sethi, V., Yong, S., Beeby, S., & Nandhakumar, I. S. (2022). Screen-printed bismuth telluride nanostructured composites for flexible thermoelectric applications. Journal of Physics: Energy, 4(2), [024003]. https://doi.org/10.1088/2515-7655/ac572e
Black, A., & Bartlett, P. N. (2022). Selection and characterisation of weakly coordinating solvents for semiconductor electrodeposition. Physical Chemistry Chemical Physics, 24(14), 8093-8103. https://doi.org/10.1039/d2cp00696k
Ke, J., Gao, C., Folgueiras-Amador, A. A., Jolley, K. E., de Frutos, O., Mateos, C., Rincón, J. A., Brown, R. C. D., Poliakoff, M., & George, M. W. (2022). Self-optimization of continuous flow electrochemical synthesis using fourier transform infrared spectroscopy and gas chromatography. Applied Spectroscopy, 76(1), 38-50. https://doi.org/10.1177/00037028211059848
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
Read, D., Barnes, S., & Wilson, P. (2022). Student perspectives on online lectures during the Covid-19 lockdown. New Directions in the Teaching of Physical Sciences, 17(1). https://doi.org/10.29311/ndtps.v0i17.3950
Read, D., Barnes, S. M., Hughes, O., Ivanova, I. T., Sessions, A., & Wilson, P. J. (2022). Supporting student collaboration in online breakout rooms through interactive group activities. New Directions in the Teaching of Physical Sciences, 17(1). https://doi.org/10.29311/ndtps.v0i17.3946
Avila, A. G. N., Simard, B. D., Arnold, J. E., Morency, M., Chartrand, D., Maris, T., Berger, G., Day, G. M., Hanessian, S., & Wuest, J. D. (2022). Surprising Chemistry of 6-Azidotetrazolo[5,1-a]phthalazine: What a purported natural product reveals about the polymorphism of explosives. The Journal of Organic Chemistry.
Altahan, M. A., Beckett, M. A., Coles, S. J., Horton, P. N., & Jones, C. L. (2022). Synthesis and characterization of a tertiary amine:boric acid (1:1) co-crystal and a neutral zwitterionic diamine pentaboron adduct. Inorganica Chimica Acta, 539, [120998]. https://doi.org/10.1016/j.ica.2022.120998
Diallo, A. S., Thiam, I. E., Gueye-Ndiaye, M., Dieng, M., Orton, J., Coles, S. J., & Gaye, M. (2022). Tetranuclear copper(II) complex of 2-hydroxy-N,N '-bis[1-(2-hydroxyphenl)ethylidene]propane-1,3-diamine. Acta Crystallographica Section E Crystallographic Communications, 78, 349-353. https://doi.org/10.1107/S2056989022002225
Orlando, T., Kuprov, I., & Hiller, M. (2022). Theoretical analysis of scalar relaxation in 13C-DNP in liquids. Journal of Magnetic Resonance Open, 10-11, [100040]. https://doi.org/10.1016/j.jmro.2022.100040
Miller, I., McLean, N. J., Moustafa, G., Ajavakom, V., Kemp, S. C., Bellingham, R. K., Camp, N. P., & Brown, R. C. D. (2022). Transition-metal-mediated chemo- and stereoselective total synthesis of (−)-galanthamine. The Journal of Organic Chemistry, 87(2), 1325-1334. https://doi.org/10.1021/acs.joc.1c02638
Greenacre, V., Hector, A. L., Huang, R., Levason, W., Sethi, V., & Reid, G. (2022). Tungsten(VI) selenide tetrachloride, WSeCl₄ - synthesis, properties, coordination complexes and application of [WSeCl₄(SenBu₂)] for CVD growth of WSe₂ thin films. Dalton Transactions, 51(6), 2400-2412. https://doi.org/10.1039/D1DT03980F
Singha roy, S., Iali, W., Moustafa, G., & Levitt, M. H. (2022). Tuning of pH enables carbon-13 hyperpolarization of oxalates by SABRE. Chemical Communications, 58(14), 2291-2294. https://doi.org/10.1039/D1CC06973J
Bramley, G. A., Nguyen, M-T., Glezakou, V-A., Rousseau, R., & Skylaris, C-K. (2022). Understanding adsorption of organics on Pt(111) in the aqueous phase: insights from DFT based implicit solvent and statistical thermodynamics models. Journal of Chemical Theory and Computation, 18(3), 1849–1861. https://doi.org/10.1021/acs.jctc.1c00894
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
Franco Vega, I., Eleftheriou, A., & Graham, C. (Accepted/In press). Using video games to improve the sexual health of young people aged 15-25 years: A rapid review. JMIR Serious Games.
Kharkov, B., Duan, X., Rantaharju, J. JS., Sabba, M., Levitt, M. H., Canary, J. W., & Jerschow, A. (2022). Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation’. Physical Chemistry Chemical Physics, 2022(12), 7531-7538. https://doi.org/10.1039/D1CP05537B
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), 600-605. 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
Alexandropoulos, D. I., Kong, F., Lombardi, F., Horton, P., Coles, S. J., & Bogani, L. (2021). A manganese (II) dimer bearing the reduced derivatives of nitronyl nitroxides. Polyhedron, 209. https://doi.org/10.1016/j.poly.2021.115427
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
Woodhouse, J., Henley, A., Lewin, R., Ward, J., Bochenkova, A., & Fielding, H. (2021). A photoelectron imaging study of the deprotonated GFP chromophore anion and RNA fluorescent tags. Physical Chemistry Chemical Physics, 23, 19911-19922. https://doi.org/10.1039/D1CP01901E
Fitzgerald, S. A., Otaif, H. Y., Elgar, C. E., Sawicka, N., Horton, P., Coles, S. J., Beames, J. M., & Pope, S. J. A. (2021). A polysubstituted ligand framework for color tuning phosphorescent iridium(III) complexes. Inorganic Chemistry, 60(20), 15467–15484. https://doi.org/10.1021/acs.inorgchem.1c02121
Saunders, L. K., Pallipurath, A. R., Gutmann, M. J., Nowell, H., Zhang, N., & Allan, D. R. (2021). A quantum crystallographic approach to short hydrogen bonds. CrystEngComm, 23(35), 6180-6190. https://doi.org/10.1039/d1ce00355k
Bukvic, A. J., Burnage, A. L., Tizzard, G. J., Martínez-Martínez, A. J., McKay, A. I., Rees, N. H., Tegner, B. E., Krämer, T., Fish, H., Warren, M. R., Coles, S. J., Macgregor, S. A., & Weller, A. S. (2021). A Series of Crystallographically Characterized Linear and Branched σ-Alkane Complexes of Rhodium: From Propane to 3-Methylpentane. Journal of the American Chemical Society, 143(13), 5106-5120. https://doi.org/10.1021/jacs.1c00738
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]. https://doi.org/10.1126/sciadv.abi4763
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
Elliott, S. J., Ogba, O. M., Brown, L. J., & O’leary, D. J. (2021). An examination of factors influencing small proton chemical shift differences in nitrogen-substituted monodeuterated methyl groups. Symmetry, 13(9), [1610]. https://doi.org/10.3390/sym13091610
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, https://doi.org/doi.org/10.1021/acsnano.1c05309
Rattu, P., Glencross, F., Mader, S. L., Skylaris, C-K., Matthews, S. J., Rouse, S. L., & Khalid, S. (2021). Atomistic level characterisation of ssDNA translocation through the E. coli proteins CsgG and CsgF for nanopore sequencing. Computational and Structural Biotechnology Journal, 19, 6417-6430. https://doi.org/10.1016/j.csbj.2021.11.014
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
Annath, H., Manayil, J. C., Thompson, J., Marr, A. C., & Raja, R. (2021). Contrasting structure-property relationships in amorphous, hierarchical and microporous aluminophosphate catalysts for Claisen-Schmidt condensation reactions. Applied Catalysis A: General, 627, [118376]. https://doi.org/10.1016/j.apcata.2021.118376
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.
Tierney, G. F., Alijani, S., Panchal, M., Decarolis, D., de Gutierrez, M. B., Mohammed, K. M. H., Callison, J., Gibson, E. K., Thompson, P. B. J., Collier, P., Dimitratos, N., Corbos, E. C., Pelletier, F., Villa, A., & Wells, P. P. (2021). Controlling the production of acid catalyzed products of furfural hydrogenation by Pd/TiO₂. ChemCatChem, 13(24), 5121-5133. https://doi.org/10.1002/cctc.202101036
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
Birkin, P. R., Youngs, J. J., Truscott, T. T., & Martini, S. (2021). Development of an optical flow through detector for bubbles, crystals and particles in oils. Physical Chemistry Chemical Physics, 24(3), 1544-1552. https://doi.org/10.1039/d1cp03655f
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
Harnedy, J., Hareram, M. D., Tizzard, G. J., Coles, S. J., & Morrill, L. C. (2021). Electrochemical oxidative Z -selective C(sp2)-H chlorination of acrylamides. Chemical Communications, 57(94), 12643-12646. https://doi.org/10.1039/d1cc05824j
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
Jaafar, A. H., Meng, L., Noori, Y. J., Zhang, W., Han, Y., Beanland, R., Smith, D. C., Reid, G., De Groot, K., Huang, R., & Bartlett, P. N. (2021). Electrodeposition of GeSbTe-based resistive switching memory in crossbar arrays. Journal of Physical Chemistry C, 125(47), 26247-26255. https://doi.org/10.1021/acs.jpcc.1c08549
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
Chen, H., & Skylaris, C-K. (2021). Energy decomposition analysis method for metallic systems. Physical Chemistry Chemical Physics, 2022(24), 1702-1711. https://doi.org/10.1039/D1CP05112A
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
Morado, J., Mortenson, P. N., Nissink, J. W. M., Verdonk, M. L., Ward, R. A., Essex, J. W., & Skylaris, C. K. (2021). Generation of quantum configurational ensembles using approximate potentials. Journal of Chemical Theory and Computation, 17(11), 7021-7042. https://doi.org/10.1021/acs.jctc.1c00532
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. (2021). Inherent ethyl acetate selectivity in a trianglimine molecular solid. Chemistry - A European Journal, 27(41), 10589-10594. https://doi.org/10.1002/chem.202101510
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

Books

Rios, R. (Ed.) (2022). Spiro compounds: synthesis and applications. John Wiley & Sons.
Perry, S. (2021). Electrochemical Carbon Dioxide Reduction. De Gruyter. https://doi.org/10.1515/9781501522239

Book Chapters

Rios, R. (2022). Enantioselective synthesis of all carbon spiro compounds. In R. Rios Torres (Ed.), Spiro Compounds: Synthesis and Applications Wiley.
Baud, M. G. J. (2022). Selected applications of spirocycles in medicinal chemistry. In R. R. Torres (Ed.), Spiro Compounds: Synthesis and Applications Wiley.
Rios, R. (2022). The synthesis of natural products containing spirocycles. In R. Rios Torres (Ed.), Spiro Compounds: Synthesis and Applications Wiley.
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
Stulz, E. (2021). Bio-inspired functional DNA architectures. In T. Govindaraju, & K. Ariga (Eds.), Molecular Architectonics and Nanoarchitectonics (pp. 259-280). Springer Verlag. https://doi.org/10.1007/978-981-16-4189-3_11
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

Conferences

Noori, Y., Abdelazim, N., Thomas, S., Reid, G., Bartlett, P. N., Klein, N., Beanland, R., Hou, Y., Skandalos, I., Gardes, F., & De Groot, K. (2022). 2D material based optoelectronics by electroplating. In Semiconductor and Integrated Optoelectronics (SIOE) Conference
Kanza, S., Knight, N., Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2022). AI3SD Video: Capturing and Tracking your Outputs. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/AI3SD0220
Reddick, G., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Knight, N. (Ed.) (2022). AI3SD Video: Hints and tips for optimising your researchfish 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/AI3SD0219
Kanza, S., Knight, N., Frey, J. G. (Ed.), Niranjan, M. (Ed.), & Hooper, V. (Ed.) (2022). AI3SD Video: Organising your Networks & Projects. AI3SD, PSDS & Patterns Failed it to Nailed it: Getting Data Sharing Right Seminar Series 2020, Southampton, United Kingdom. https://doi.org/10.5258/SOTON/AI3SD0218
Noori, Y., Abdelazim, N., Ramadan, S., Greenacre, V., Han, Y., Beanland, R., Klein, N., Reid, G., Bartlett, P. N., & De Groot, K. (2022). Vertical and Lateral Electrodeposition of 2D Material Heterostructures. Paper presented at Graphene 2D Materials 2022, Aachen, Germany.
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
Kanza, S., Frey, J. G. (Ed.), & Niranjan, M. (Ed.) (2021). AI3SD Series: Winter Seminar Series 2020/21. AI3SD Winter Seminar Series, Online. https://doi.org/10.5258/SOTON/AI3SD0207
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://doi.org/10.5258/SOTON/AI3SD0184
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

Letters/Editorials

Kanza, S., & Knight, N. (2022). Behind every great research project is great data management. BMC Research Notes, 15(20), [20]. https://doi.org/10.1186/s13104-022-05908-5
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

Knight, N., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2022). AI3SD Molecules, Graphs & AI Workshop Report 2019. (AI3SD-Event-Series; No. 6). University of Southampton. https://doi.org/10.5258/SOTON/P0006
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
Barrett, R., Maurer, R. J., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: A deep neural network for structural relaxation of metal-organic interfaces. (AI3SD-Intern-Series; No. 1). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0145
Calvache, K., Phillips, A., Frey, J. G. (Ed.), Kanza, S. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: Atomic representations of molecular perovskite materials for machine learning. (AI3SD-Intern-Series; No. 6). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0147
Greenhalgh, L., Chamberlain, T., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: Autonomous optimisation of telescoped bimetallic nanoparticle synthesis and use as the catalyst in reduction reactions. (AI3SD-Intern-Series; No. 4). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0146
Longio, J., Reid, M., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (2021). AI3SD Intern Project: Development of Imaging Methods for Industrial Chemical Kinetics. (AI3SD-Intern-Series; No. 12). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0151
Catton, A., Martin-Martinez, F., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: High-throughput generation of structural isomers for fast development of molecular datasets to train machine learning algorithms. (AI3SD-Intern-Series; No. 10). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0141
Wong, K., Day, G. M., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: Latent Space Encoding of Molecular Crystal Structures. (AI3SD-Intern-Series; No. 9). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0150
Fenzl, A., Clarke, N., Kanza, S. (Ed.), Frey, J. G. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: Machine Learning Physics Models for Materials Self-Assembly. (AI3SD-Intern-Series; No. 5). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0142
Allam, T., Coles, S. J., Kanza, S. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: Predicting IUPAC names of inorganic compounds with deep learning. (AI3SD-Intern-Series; No. 7). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0148
Vekassy, A., Skylaris, C-K., Kanza, S. (Ed.), & Frey, J. G. (Ed.) (2021). AI3SD Intern Project: Towards including chemical insights into large-scale quantum chemistry calculations. (AI3SD-Intern-Series; No. 11). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0140
Man, G., Kanza, S. (Ed.), Frey, J. G. (Ed.), Brocklesby, W. S., Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: X-ray coherent imaging using AI-based phase reconstruction. (AI3SD-Intern-Series; No. 3). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0143
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; No. 11). University of Southampton. https://doi.org/10.5258/SOTON/P0155

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