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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

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

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

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

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

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

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

Middya, P., Karmakar, M., Gomila, R. M., 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) The importance of spodium bonds, H-bonds and π-stacking interactions in the solid state structures of four zinc complexes with tetradentate secondary diamine ligands. New Journal of Chemistry, 47 (19). pp. 9346-9363. ISSN 1369-9261 doi: https://doi.org/10.1039/d2nj05490f

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

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

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

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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

Pozza, M. D., Mesdom, P., Abdullrahman, A., Prieto Otoya, T. D., Arnoux, P., Frochot, C. ORCID: https://orcid.org/0000-0002-7659-3864, Niogret, G., Saubaméa, B., Burckel, P., Hall, J. P. ORCID: https://orcid.org/0000-0003-3716-4378, Hollenstein, M. ORCID: https://orcid.org/0000-0003-0263-9206, Cardin, C. J. ORCID: https://orcid.org/0000-0002-2556-9995 and Gasser, G. ORCID: https://orcid.org/0000-0002-4244-5097 (2023) Increasing the π-expansive ligands in ruthenium(II) polypyridyl complexes: synthesis, characterization, and biological evaluation for photodynamic therapy applications. Inorganic Chemistry, 62 (45). pp. 18510-18523. ISSN 1520-510X doi: https://doi.org/10.1021/acs.inorgchem.3c02606

Prado Gonjal, J., Vaqueiro, P. ORCID: https://orcid.org/0000-0001-7545-6262, Kowalczyk, R. M. ORCID: https://orcid.org/0000-0002-3926-6530, Smith, R. I. and Powell, A. V. (2023) Lithium-filled skutterudites by intercalation at ambient-temperature. Zeitschrift Fur Anorganische Und Allgemeine Chemie, 649 (17). e202300087. ISSN 0044-2313 doi: https://doi.org/10.1002/zaac.202300087

Rosa, E., Diaferia, C., De Mello, L., Seitsonen, J., Hamley, I. W. ORCID: https://orcid.org/0000-0002-4549-0926 and Accardo, A. ORCID: https://orcid.org/0000-0002-7899-2359 (2023) Self-assembled aggregates based on cationic amphiphilic peptides: structural insight. Soft Matter, 19 (25). pp. 4686-4696. ISSN 1744-6848 doi: https://doi.org/10.1039/d3sm00363a

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Vilaça, H. ORCID: https://orcid.org/0000-0002-8132-9080, Carvalho, A. ORCID: https://orcid.org/0000-0002-4816-6371, Castro, T. ORCID: https://orcid.org/0000-0002-1040-459X, Castanheira, E. M.S. ORCID: https://orcid.org/0000-0002-5829-6081, Hilliou, L. ORCID: https://orcid.org/0000-0002-9936-8088, Hamley, I. ORCID: https://orcid.org/0000-0002-4549-0926, Melle-Franco, M. ORCID: https://orcid.org/0000-0003-1929-0477, Ferreira, P. M.T. ORCID: https://orcid.org/0000-0002-3279-6731 and Martins, J. A. ORCID: https://orcid.org/0000-0001-9323-3978 (2023) Unveiling the role of capping groups in naphthalene n-capped dehydrodipeptide hydrogels. Gels, 9 (6). 464. ISSN 2310-2861 doi: https://doi.org/10.3390/gels9060464

Zhang, Y., Zhao, Z., Liu, Z. and Tang, A. (2023) The scale effects of organometal halide perovskites. Nanomaterials, 13 (22). 2935. ISSN 2079-4991 doi: https://doi.org/10.3390/nano13222935