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Antunes, L. M., Butler, K. T. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Predicting thermoelectric transport properties from composition with attention-based deep learning. Machine Learning: Science and Technology, 4 (1). 015037. ISSN 2632-2153 doi: https://doi.org/10.1088/2632-2153/acc4a9

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Basham, V. (2023) Development of methodologies for the mass spectrometric analysis of fully formulated oils. PhD thesis, University of Reading. doi: https://doi.org/10.48683/1926.00112275

Becerra, R., Cannady, J. P. and Walsh, R. ORCID: https://orcid.org/0000-0002-5096-6191 (2023) Time‐resolved, gas‐phase kinetic and quantum chemical studies of the reaction of germylene with hydrogen chloride. ChemPhysChem, 24 (10). e202200902. ISSN 1439-7641 doi: https://doi.org/10.1002/cphc.202200902

Bera, S., Bhunia, S., Gomila, R. M. ORCID: https://orcid.org/0000-0002-0827-8504, Drew, M. G. B., Frontera, A. ORCID: https://orcid.org/0000-0001-7840-2139 and Chattopadhyay, S. ORCID: https://orcid.org/0000-0001-7772-9009 (2023) Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: x-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces. RSC Advances, 13 (42). pp. 29568-29583. ISSN 2046-2069 doi: https://doi.org/10.1039/d3ra03828a

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Cai, Y., Chippindale, A. M. ORCID: https://orcid.org/0000-0002-5918-8701 and Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262 (2023) Synthesis and characterisation of iodobismuthates containing N- substituted 1,4-diazabicyclo[2.2.2]octane. Journal of Chemical Crystallography, 53 (1). pp. 167-176. ISSN 1572-8854 doi: https://doi.org/10.1007/s10870-022-00957-x

Carnevali, V., Mukherjee, S., Voneshen, D. J., Maji, K., Guilmeau, E., Powell, A. V., Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262 and Fornari, M. (2023) Lone pair rotation and bond heterogeneity leading to ultralow thermal conductivity in aikinite. Journal of the American Chemical Society, 145 (16). pp. 9313-9325. ISSN 0002-7863 doi: https://doi.org/10.1021/jacs.3c02536

Castelletto, V., Kowalczyk, R. M. ORCID: https://orcid.org/0000-0002-3926-6530, Seitsonen, J. and Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 (2023) Tuning the solution self‐assembly of a peptide‐PEG (polyethylene glycol) conjugate with alpha‐cyclodextrin. ChemBioChem, 24 (19). e202300472. ISSN 1439-7633 doi: https://doi.org/10.1002/cbic.202300472

Castelletto, V. ORCID: https://orcid.org/0000-0002-3705-0162, Seitsonen, J. and Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 (2023) Effect of glycosylation on self-assembly of lipid A lipopolysaccharides in aqueous solutions. Langmuir, 39 (24). pp. 8379-8558. ISSN 0743-7463 doi: https://doi.org/10.1021/acs.langmuir.3c00828

Castelletto, V. ORCID: https://orcid.org/0000-0002-3705-0162, de Mello, L., da Silva, E. R. ORCID: https://orcid.org/0000-0001-5876-2276, Seitsonen, J. and Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 (2023) Self-assembly and cytocompatibility of amino acid conjugates containing a novel water-soluble aromatic protecting group. Biomacromolecules, 24 (11). pp. 5403-5413. ISSN 1526-4602 doi: https://doi.org/10.1021/acs.biomac.3c00860

Challen, B., Morris, M. and Cramer, R. ORCID: https://orcid.org/0000-0002-8037-2511 (2023) Ultra-high-throughput and low-volume analysis of intact proteins with LAP-MALDI MS. Journal of the American Society for Mass Spectrometry, 34 (6). pp. 991-994. ISSN 1879-1123 doi: https://doi.org/10.1021/jasms.3c00068

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Fotopoulos, V. ORCID: https://orcid.org/0000-0001-6054-6652, Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and Shluger, A. L. (2023) Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu. Physical Chemistry Chemical Physics, 25 (13). pp. 9168-9175. ISSN 1463-9084 doi: https://doi.org/10.1039/d3cp00085k

Fountain, M. T., Delgado, A., Deakin, G., Davis, F. ORCID: https://orcid.org/0000-0003-0462-872X and Hemer, S. (2023) Light spectra blocking films reduce numbers of western flower thrips, Frankliniella occidentalis (Thysanoptera: Thripidae) in strawberry, Fragaria x ananassa. Agricultural and Forest Entomology, 25 (1). pp. 1-8. ISSN 1461-9563 doi: https://doi.org/10.1111/afe.12526

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Garrote-Marquez, A., Lodeiro, L., Suresh, R., Cruz Hernandez, N., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and Menendez-Proupin, E. (2023) Hydrogen bonds in lead halide perovskites: insights from ab initio molecular dynamics. Journal of Physical Chemistry C, 127 (32). pp. 15901-15910. ISSN 1932-7447 doi: https://doi.org/10.1021/acs.jpcc.3c02376

Gousseva, E. (2023) Combined theoretical and experimental study of the core-level electronic structure of ionic liquids. PhD thesis, University of Reading. doi: https://doi.org/10.48683/1926.00112902

Grinter, D. C. ORCID: https://orcid.org/0000-0001-6089-119X, Shaw, B.-J. A., Pang, C. L. ORCID: https://orcid.org/0000-0002-5222-9734, Yim, C.-M. ORCID: https://orcid.org/0000-0003-3339-4571, Muryn, C. A., Hall, C. A., Maccherozzi, F., Dhesi, S. S., Suzuki, M., Yasue, T., Koshikawa, T. and Thornton, G. ORCID: https://orcid.org/0000-0002-1616-5606 (2023) Fabrication of isolated iron nanowires. The Journal of Physical Chemistry Letters, 14 (38). pp. 8507-8512. ISSN 1948-7185 doi: https://doi.org/10.1021/acs.jpclett.3c02362

Grover, S., Burger, S., Butler, K. T., Hemmer, K., Vervoorts, P., Kieslich, G. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Tuning the mechanical properties of dicyanamide-based molecular perovskites. CrystEngComm, 25 (23). pp. 3439-3444. ISSN 1466-8033 doi: https://doi.org/10.1039/D3CE00009E

Grover, S., Butler, K. T., Waghmare, U. V. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles. Advanced Theory and Simulations, 6 (10). 2200673. ISSN 2513-0390 doi: https://doi.org/10.1002/adts.202200673

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Hallett, J. E. ORCID: https://orcid.org/0000-0002-9747-9980, Agg, K. J. and Perkin, S. (2023) Zwitterions fine-tune interactions in electrolyte solutions. Proceedings of the National Academy of Sciences, 120 (8). e2215585120. ISSN 1091-6490 doi: https://doi.org/10.1073/pnas.2215585120

Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 (2023) Self-assembly, bioactivity, and nanomaterials applications of peptide conjugates with bulky aromatic terminal groups. ACS Applied Bio Materials. pp. 384-409. ISSN 2576-6422 doi: https://doi.org/10.1021/acsabm.2c01041

Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 and Castelletto, V. (2023) Small-angle scattering techniques for peptide and peptide hybrid nanostructures and peptide-based biomaterials. Advances in Colloid and Interface Science, 318. 102959. ISSN 0001-8686 doi: https://doi.org/10.1016/j.cis.2023.102959

Hansda, B., Majumder, J., Mondal, B., Chatterjee, A., Das, S., Kumar, S., Gachhui, R., Castelletto, V. ORCID: https://orcid.org/0000-0002-3705-0162, Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926, Sen, P. ORCID: https://orcid.org/0000-0002-1233-1822 and Banerjee, A. ORCID: https://orcid.org/0000-0002-1309-921X (2023) Histidine-containing amphiphilic peptide-based non-cytotoxic hydrogelator with antibacterial activity and sustainable drug release. Langmuir, 39 (21). pp. 7307-7316. ISSN 1520-5827 doi: https://doi.org/10.1021/acs.langmuir.3c00235

Hansda, B., Mondal, B., Hazra, S., Das, K. S., Castelletto, V., Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 and Banerjee, A. ORCID: https://orcid.org/0000-0002-1309-921X (2023) Effect of molar ratio and concentration on the rheological properties of two-component supramolecular hydrogels: tuning of the morphological and drug releasing behaviour. Soft Matter, 19 (42). pp. 8264-8273. ISSN 1744-6848 doi: https://doi.org/10.1039/d3sm00883e

Harle, J., Slater, C. and Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2023) Investigating paracetamol's role as a potential treatment for Parkinson's Disease: ab initio analysis of dopamine, L-DOPA, paracetamol, and NAPQI interactions with enzymes involved in dopamine metabolism. ACS Omega, 8 (41). pp. 38053-38063. ISSN 2470-1343 doi: https://doi.org/10.1021/acsomega.3c03888

Hatstat, A. K., Kennedy, G. M., Squires, T. R., Xhafkollari, G., Cochrane, C. S., Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 and Peterson, L. W. (2023) Synthesis and analysis of novel catecholic ligands as inhibitors of catechol-O-methyltransferase. Bioorganic & Medicinal Chemistry Letters, 88. 129286. ISSN 0960-894X doi: https://doi.org/10.1016/j.bmcl.2023.129286

Hussain, M., Razi, S. S., Tao, T. and Hartl, F. ORCID: https://orcid.org/0000-0002-7013-5360 (2023) Triplet-triplet annihilation photon up-conversion: accessing triplet excited states with minimum energy loss. Journal of Photochemistry and Photobiology C: Photochemistry reviews, 56. 100618. ISSN 1873-2739 doi: https://doi.org/10.1016/j.jphotochemrev.2023.100618

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Karmakar, M., Sk, W., Gomila, R. M. ORCID: https://orcid.org/0000-0002-0827-8504, Drew, M. G. B., Frontera, A. ORCID: https://orcid.org/0000-0001-7840-2139 and Chattopadhyay, S. ORCID: https://orcid.org/0000-0001-7772-9009 (2023) An insight into the hydrogen bonding, halogen bonding and chalcogen bonding interactions in manganese(III) complexes with N2O2donor salicylidine Schiff base ligands. RSC Advances, 13 (31). pp. 21211-21224. ISSN 2046-2069 doi: https://doi.org/10.1039/d3ra04044e

Kearney, L., Brandon, M. P., Coleman, A., Chippindale, A. M. ORCID: https://orcid.org/0000-0002-5918-8701, Hartl, F. ORCID: https://orcid.org/0000-0002-7013-5360, Lalrempuia, R., Pižl, M. and Pryce, M. T. (2023) Ligand−structure effects on N−heterocyclic carbene rhenium photo− and electrocatalysts of CO2 reduction. Molecules, 28 (10). 4149. ISSN 1420-3049 doi: https://doi.org/10.3390/molecules28104149

Krenkel, H., Brown, J., Morris, M. and Cramer, R. ORCID: https://orcid.org/0000-0002-8037-2511 (2023) The use of salts, buffers and surfactants in LAP-MALDI MS. International Journal of Mass Spectrometry, 493. 117314. ISSN 1873-2798 doi: https://doi.org/10.1016/j.ijms.2023.117134

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Langford, B., Ryalls, J. W. M. ORCID: https://orcid.org/0000-0003-2015-3605, Mullinger, N. J., Hayden, P., Nemitz, E., Pfrang, C., Robins, A., Touhami, D., Bromfield, L. M. and Girling, R. D. ORCID: https://orcid.org/0000-0001-8816-8075 (2023) Mapping the effects of ozone pollution and mixing on floral odour plumes and their impact on plant-pollinator interactions. Environmental Pollution. 122336. ISSN 0269-7491 doi: https://doi.org/10.1016/j.envpol.2023.122336

Lellman, S. E., Reynolds, C. K. ORCID: https://orcid.org/0000-0002-4152-1190, Jones, A. K. B., Taylor, N. and Cramer, R. ORCID: https://orcid.org/0000-0002-8037-2511 (2023) LAP-MALDI MS profiling and identification of potential biomarkers for the detection of bovine tuberculosis. Journal of Agricultural and Food Chemistry, 71 (37). pp. 13899-13905. ISSN 1520-5118 doi: https://doi.org/10.1021/acs.jafc.3c01879

Liu, J., Li, J. ORCID: https://orcid.org/0000-0003-4776-9979, Liu, B. ORCID: https://orcid.org/0000-0003-2204-8489, Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 and Jiang, S. ORCID: https://orcid.org/0000-0003-3818-0230 (2023) Mpemba effect in crystallization of polybutene-1. Soft Matter, 2023 (19). pp. 3337-3347. ISSN 1744-6848 doi: https://doi.org/10.1039/d3sm00309d

Liu, S. H., Ou, Y.-P. and Hartl, F. ORCID: https://orcid.org/0000-0002-7013-5360 (2023) Electronic communication in Mixed-Valence (MV) ethynyl, butadiynediyl, and polyynediyl complexes of iron, ruthenium, and other late transition metals. In: Zhong, Y.-W., Liu, C. Y. and Reimers, J. R. (eds.) Mixed-Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications. Wiley-VCH, Weinheim, pp. 151-180. ISBN 9783527349807 doi: https://doi.org/10.1002/9783527835287.ch5

Liu, Y. ORCID: https://orcid.org/0000-0001-9862-5786, Drew, M. G. B. ORCID: https://orcid.org/0000-0001-8687-3440 and Liu, Y. ORCID: https://orcid.org/0000-0001-5924-9730 (2023) A physics investigation on impedance matching theory in microwave absorption film. II. Problem analyses. Journal of Applied Physics, 134 (4). ISSN 1089-7550 doi: https://doi.org/10.1063/5.0153612

Liu, Y. ORCID: https://orcid.org/0000-0001-9862-5786, Drew, M. G. B. ORCID: https://orcid.org/0000-0001-8687-3440 and Liu, Y. ORCID: https://orcid.org/0000-0001-5924-9730 (2023) A physics investigation on impedance matching theory in microwave absorption film—Part I. Theory. Journal of Applied Physics, 134 (4). 045303. ISSN 1089-7550 doi: https://doi.org/10.1063/5.0153608

Lourenço, T. C., de Mello, L. R. ORCID: https://orcid.org/0000-0001-7630-5087, Icimoto, M. Y. ORCID: https://orcid.org/0000-0002-0746-5279, Bicev, R. N. ORCID: https://orcid.org/0000-0002-5951-9005, Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926, Castelletto, V., Nakaie, C. R. ORCID: https://orcid.org/0000-0001-7057-1990 and da Silva, E. R. ORCID: https://orcid.org/0000-0001-5876-2276 (2023) DNA-templated self-assembly of bradykinin into bioactive nanofibrils. Soft Matter, 19 (26). pp. 4869-4879. ISSN 1744-6848 doi: https://doi.org/10.1039/d3sm00431g

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Milsom, A. ORCID: https://orcid.org/0000-0003-3875-9015, Squires, A. M. ORCID: https://orcid.org/0000-0003-1396-467X, Ward, A. D. ORCID: https://orcid.org/0000-0001-6946-2391 and Pfrang, C. ORCID: https://orcid.org/0000-0001-9023-5281 (2023) Molecular self-organization in surfactant atmospheric aerosol proxies. Accounts of Chemical Research, 56 (19). pp. 2555-2568. ISSN 1520-4898 doi: https://doi.org/10.1021/acs.accounts.3c00194

Mukherjee, S., Voneshen, D. J., Duff, A., Goodard, P., Powell, A. V. and Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262 (2023) Beyond rattling: tetrahedrites as incipient ionic conductors. Advanced Materials, 35 (44). 2306088. ISSN 1521-4095 doi: https://doi.org/10.1002/adma.202306088

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Ortlieb, L., Ingebrigtsen, T. S., Hallett, J. E. ORCID: https://orcid.org/0000-0002-9747-9980, Turci, F. and Royall, C. P. (2023) Probing excitations and cooperatively rearranging regions in deeply supercooled liquids. Nature Communications, 14. 2621. ISSN 2041-1723 doi: https://doi.org/10.1038/s41467-023-37793-2

Orton, G. R. F., Belazregue, S., Cockroft, J. K., Hartl, F. ORCID: https://orcid.org/0000-0002-7013-5360 and Hogarth, G. (2023) Biomimics of [FeFe]-hydrogenases with a pendant amine: diphosphine complexes [Fe2(CO)4{μ-S(CH 2)nS}{κ2-(Ph2PCH2)2NR}](n=2, 3; R=Me, Bn) towards H2 oxidation catalysts. Journal of Organometallic Chemistry, 991. 122673. ISSN 1872-8561 doi: https://doi.org/10.1016/j.jorganchem.2023.122673

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Piras, C. and Cramer, R. ORCID: https://orcid.org/0000-0002-8037-2511 (2023) Liquid Atmospheric Pressure (LAP) - MALDI MS(/MS) biomolecular profiling for large-scale detection of animal disease and food adulteration and bacterial identification. In: Shah, H. N., Gharbia, S. E., Shah, A. J., Tranfield, E. Y. and Thompson, K. C. (eds.) Microbiological Identification using MALDI-TOF and Tandem Mass Spectrometry: Industrial and Environmental Applications. Wiley. ISBN 9781119814054

Plata, J. J., Blancas, E. J., Marquez, A. M., Posligua, V., Fdez Sanz, J. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring. Journal of Materials Chemistry A. ISSN 0959-9428 doi: https://doi.org/10.1039/D3TA02055J

Plata, J. J. ORCID: https://orcid.org/0000-0002-0859-0450, Blancas, E. J. ORCID: https://orcid.org/0000-0002-9453-389X, Márquez, A. M. ORCID: https://orcid.org/0000-0001-6699-064X, Posligua, V. ORCID: https://orcid.org/0000-0003-3375-3706, Fdez Sanz, J. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Harnessing the unusually strong improvement of thermoelectric performance of AgInTe₂ with nanostructuring. Journal of Materials Chemistry A, 11 (31). pp. 16734-16742. ISSN 2050-7496 doi: https://doi.org/10.1039/d3ta02055j

Posligua, V. ORCID: https://orcid.org/0000-0003-3375-3706, Plata, J. J. ORCID: https://orcid.org/0000-0002-0859-0450, Márquez, A. M. ORCID: https://orcid.org/0000-0001-6699-064X, Sanz, J. F. ORCID: https://orcid.org/0000-0003-2064-7007 and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2023) Theoretical investigation of the lattice thermal conductivities of II–IV–V₂ pnictide semiconductors. ACS Applied Electronic Materials. ISSN 2637-6113 doi: https://doi.org/10.1021/acsaelm.3c01242

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Thamarai Krishnan, S., Winkler, D., Creek, D., Anderson, D., Kirana, C., Maddern, G. J., Fenix, K., Hauben, E., Rudd, D. and Voelcker, N. H. (2023) Staging of colorectal cancer using lipid biomarkers and machine learning. Metabolomics, 19 (10). 84. ISSN 1573-3890 doi: https://doi.org/10.1007/s11306-023-02049-z

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