Publications

Explore our articles, books, reports and papers written by experts in their field.

Recent publications

Abagale, S. A. et al., 2019. Attractiveness of host banana leaf materials to the banana weevil, Cosmopolites sordidus in Ghana for development of field management strategies. Pest Management Science 75 (2), pp.549-555. (10.1002/ps.5182)
Al-Riyahee, A. A. et al. 2019. Syntheses, X-ray structures and characterisation of luminescent chromium(III) complexes incorporating 8-quinolinato ligands. Polyhedron 157 , pp.396. (10.1016/j.poly.2018.10.019)
Allemann, R. K. et al. 2019. Heavy enzymes and the rational redesign of protein catalysts. ChemBioChem (10.1002/cbic.201900134)
Alotaibi, F. et al., 2019. Direct synthesis of hydrogen peroxide using Cs-containing heteropolyacid-supported palladium-copper catalysts. Catalysis Letters 149 (4), pp.998-1006. (10.1007/s10562-019-02680-3)
Alotaibi, M. H. et al., 2019. Crystal structure of N-(1-(2-hydroxyphenyl)ethylidene)-5-methyl-1-phenyl-1H-1,2,3-triazole-4-carbohydrazide, C18H17N5O2. Zeitschrift für Kristallographie - New Crystal Structures 234 (2), pp.355-357. (10.1515/ncrs-2018-0417)
Alotaibi, M. H. et al., 2019. Crystal structure of 5-(5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-3-yl)-N-phenyl-2-amine, C23H16ClN5O. Zeitschrift für Kristallographie - New Crystal Structures 234 (3) 543. (10.1515/ncrs-2018-0546)
Alotaibi, M. H. et al., 2019. Crystal structure of N'-(1-(benzofuran-2-yl)ethylidene)-2-cyanoacetohydrazide, C13H11N3O2. Zeitschrift für Kristallographie - New Crystal Structures 234 (2), pp.361-362. (10.1515/ncrs-2018-0420)
Alqahtani, A. et al., 2019. Synthesis and crystal structure of 2-((1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methylene)-2,3-dihydro-1H-inden-1-one, C23H16N2OS. Zeitschrift für Kristallographie - New Crystal Structures (10.1515/ncrs-2019-0189)
Amri, N. et al. 2019. Efficient flow electrochemical alkoxylation of N-formylpyrrolidine. SYNLETT 30 (10), pp.1183-1186. (10.1055/s-0037-1611774)
Armstrong, R. D. et al. 2019. Quantitative determination of Pt- catalyzed D-glucose oxidation products using 2D NMR. ACS Catalysis 9 (1), pp.325-335. (10.1021/acscatal.8b03838)
Bahili, M. A. et al. 2019. Aluminium-catalysed isocyanate trimerization, enhanced by exploiting a dynamic coordination sphere. Chemical Communications (10.1039/C9CC03339D)
Bahruji, H. , Bowker, M. and Davies, P. R. 2019. Influence of TiO2 structural structural properties on photocatalytic hydrogen gas production. Journal of Chemical Sciences 131 (4), pp.-. 33. (10.1007/s12039-019-1608-7)
Ballard, A. et al. 2019. The problem of racemization in drug discovery and tools to predict it. Expert Opinion on Drug Discovery 14 (6), pp.527-539. (10.1080/17460441.2019.1588881)
Bezzu, C. G. et al. 2019. Highly stable fullerene-based porous molecular crystals with open metal sites. Nature Materials 18 , pp.740-745. (10.1038/s41563-019-0361-0)
Bland, H. A. et al. 2019. Superconducting diamond on silicon nitride for device applications. Scientific Reports 9 2911. (10.1038/s41598-019-39707-z)
Botha, L. M. et al., 2019. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances 9 (30), pp.16948-16954. (10.1039/C9RA02320H)
Bowker, M. , Grillo, F. and Archard, D. 2019. CO and O2 adsorption on K/Pt(111). Journal of Physical Chemistry C 123 (13), pp.8198-8205. (10.1021/acs.jpcc.8b08461)
Buettner, C. S. et al., 2019. Mechanistic investigation into the C(sp3)–H acetoxylation of morpholinones. Chemical Science 10 (1), pp.83-89. (10.1039/C8SC03434F)
Campisi, S. et al., 2019. Metal-support cooperative effects in Au/VPO for the aerobic oxidation of benzyl alcohol to benzyl benzoate. Nanomaterials 9 (2) 299. (10.3390/nano9020299)
Cao, Q. et al. 2019. Robust Buchwald-Hartwig amination enabled by ball-milling. Organic and Biomolecular Chemistry 17 (7), pp.1722-1726. (10.1039/C8OB01781F)
Cao, Q. et al. 2019. A ball-milling enabled Reformatsky reaction. ChemSusChem (10.1002/cssc.201900886)
Cao, W. et al., 2019. In-situ synthesis of single-atom Ir by utilizing metal-organic frameworks: An acid-resistant catalyst for hydrogenation of levulinic acid to γ-valerolactone. Journal of Catalysis 373 , pp.161-172. (10.1016/j.jcat.2019.03.035)
Carden, J. et al. 2019. Unlocking the catalytic potential of tris(3,4,5-trifluorophenyl)borane with microwave irradiation. Chemical Communications 55 (3), pp.318-321. (10.1039/C8CC09459D)
Carter, J. H. et al. 2019. Enhanced activity and stability of Gold/Ceria-Titania for the low-temperature water-gas shift reaction. Frontiers in Chemistry 7 , pp.-. 443. (10.3389/fchem.2019.00443)
Casini, A. and Crowley, J. D. 2019. Editorial: supramolecular metal-based entities for biomedical and biological applications. Frontiers in Chemistry 7 , pp.-. 293. (10.3389/fchem.2019.00293)
Cattaneo, S. et al. 2019. Synthesis of highly uniform and composition-controlled gold-palladium supported nanoparticles in continuous flow. Nanoscale 17 , pp.8247-8259. (10.1039/C8NR09917K)
Chen, C. et al. 2019. The drying effect on xanthan gum biopolymer treated sandy soil shear strength. Construction and Building Materials 197 , pp.271-279. (10.1016/j.conbuildmat.2018.11.120)
Collier, T. A. et al., 2019. Relative orientation of collagen molecules within a fibril: a homology model for homo sapiens type I collagen. Journal of Biomolecular Structure and Dynamics 37 (2), pp.537-549. (10.1080/07391102.2018.1433553)
Craco, L. , Carara, S. S. and Leoni, S. 2019. Electronic structure of BiFeO3 in the presence of strong electronic correlations. Physical Review B 99 (4), pp.-. 45112. (10.1103/PhysRevB.99.045112)
Dambatta, M. et al. 2019. Iron-catalyzed borrowing hydrogen C-alkylation of oxindoles using alcohols. ChemSusChem (10.1002/cssc.201900799)
Dann, E. K. et al., 2019. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis 2 , pp.157-163. (10.1038/s41929-018-0213-3)
Dann, E. K. et al., 2019. Combined spatially resolved operando spectroscopy: New insights into kinetic oscillations of CO oxidation on Pd/γ-Al2O3. Journal of Catalysis 373 , pp.201-208. (10.1016/j.jcat.2019.03.037)
Day, A. H. et al. 2019. Synthetic routes, characterization and photophysical properties of luminescent, surface functionalized nanodiamonds. Carbon 152 , pp.335-343. (10.1016/j.carbon.2019.05.081)
Delarmelina, M. et al. 2019. α‐ and β‐ Lapachone isomerization in acidic media: Insights from experimental and implicit/explicit solvation approaches. ChemPlusChem 84 (1), pp.52-61. (10.1002/cplu.201800485)
Di Michele, A. et al., 2019. Steam reforming of ethanol over Ni/MgAl2O4 catalysts. International Journal of Hydrogen Energy 44 (2), pp.952-964. (10.1016/j.ijhydene.2018.11.048)
Dlamini, M. W. et al. 2019. Post doped nitrogen-decorated hollow carbon spheres as a support for Co Fischer-Tropsch catalysts. Catalysis Today (10.1016/j.cattod.2019.01.070)
Dordevic, L. et al., 2019. Templating porphyrin anisotropy via magnetically aligned carbon nanotubes. ChemPlusChem 84 (10.1002/cplu.201800623)
Dosso, J. et al. 2019. Structural properties of highly doped borazino polyphenylenes obtained through condensation reaction. ACS Omega 4 (5), pp.9343-9351. (10.1021/acsomega.9b00830)
El-Hiti, G. A. et al., 2019. 5-[(4-Chlorophenyl)diazenyl]-2-[5-(4-fluorophenyl)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-methylthiazole. IUCrData 4 (2), pp.-. (10.1107/S2414314619002116)
El-Hiti, G. A. et al., 2019. 3-{2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]thiazol-4-yl}-3,8a-dihydro-2H-chromen-2-one. IUCrData 4 (2)(10.1107/S2414314619001706)
El-Hiti, G. A. et al., 2019. 2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-8H-indeno[1,2-d]thiazole. IUCrData 4 (2)(10.1107/S2414314619002189)
El-Hiti, G. A. et al., 2019. 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazole-4-carbaldehyde. IUCrData 4 (2)(10.1107/S2414314619002177)
El-Hiti, G. A. et al., 2019. 4-(Benzofuran-2-yl)-2-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]thiazole. IUCrData 4 (3)(10.1107/S2414314619003596)
El-Hiti, G. A. et al., 2019. 1-(4-Fluorophenyl)-5-methyl-N?-{1-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethylidene}-1H-1,2,3-triazole-4-carbohydrazide. IUCrData 4 (2)(10.1107/S241431461900261X)
El-Hiti, G. A. et al., 2019. 2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)thiazole. IUCrData 4 (2)(10.1107/S2414314619002402)
El-Hiti, G. A. et al., 2019. N'-[5-Acetyl-3-(4-bromophenyl)-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]-5-(1H-indol-3-yl)-1-phenyl-1H-pyrazole-3-carbohydrazide dimethylformamide monosolvate. IUCrData 4 (2)(10.1107/S2414314619002487)
El-Hiti, G. A. et al., 2019. N′-[5-Acetyl-3-(4-chlorophenyl)-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]-5-(1H-indol-3-yl)-1-phenyl-1H-pyrazole-3-carbohydrazide dimethylformamide monosolvate. IUCrData 4 (1)(10.1107/S2414314619001482)
El-Hiti, G. A. et al., 2019. 5-[5-(4-Chlorophenyl)isoxazol-3-yl]-N-phenyl-1,3,4-oxadiazol-2-amine. IUCrData 4 (1) x190136. (10.1107/S2414314619001366)
Elsherbini, M. et al. 2019. Continuous electrochemical generator of hypervalent iodine reagents: synthetic applications in flow. Angewandte Chemie International Edition , pp.-. (10.1002/anie.201904379)
Engel, R. V. et al. 2019. Solvent-free aerobic epoxidation of 1-decene using supported cobalt catalysts. Catalysis Today 333 , pp.154-160. (10.1016/j.cattod.2018.09.005)
Fang, H. et al., 2019. Structural tuning and catalysis of tungsten carbides for the regioselective cleavage of C-O bonds. Journal of Catalysis 369 , pp.283-295. (10.1016/j.jcat.2018.11.020)
Galaverna, R. et al. 2019. Exploring the generation and use of acylketenes with continuous flow processes. Reaction Chemistry and Engineering , pp.-. (10.1039/C9RE00072K)
García, T. et al., 2019. The key role of nanocasting in gold-based Fe2 O3 nanocasted catalysts for oxygen activation at the metal-support interface. ChemCatChem 11 (7), pp.1915-1927. (10.1002/cctc.201900210)
Garcia-Meseguer, R. and Carpenter, B. K. 2019. Re-evaluating the transition state for reactions in solution. European Journal of Organic Chemistry 2019 (2-3), pp.254-266. (10.1002/ejoc.201800841)
Garcia-Mesguer, R. , Carpenter, B. and Wiggins, S. 2019. The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian. Chemical Physics Letters: X 100030. (10.1016/j.cpletx.2019.100030)
Grazziotin-Soares, R. et al., 2019. Crystalline phases involved in the hydration of calcium silicate-based cements: Semi-quantitative Rietveld X-ray diffraction analysis. Australian Endodontic Journal 45 (1), pp.26-32. (10.1111/aej.12226)
Greer, A. J. et al., 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry & Engineering 7 (3), pp.3567-3574. (10.1021/acssuschemeng.8b05870)
Gritsenko, O. V. , Wang, J. and Knowles, P. J. 2019. Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory. Physical Review A 99 (4), pp.-. 42516. (10.1103/PhysRevA.99.042516)
Hamilton, H. B. et al. 2019. Zirconium−nitrogen intermolecular frustrated Lewis pairs. Inorganic Chemistry 58 (9), pp.6399-6409. (10.1021/acs.inorgchem.9b00569)
Han, J. et al., 2019. Imaging of protein distribution in tissues using mass spectrometry: An interdisciplinary challenge. Trends in Analytical Chemistry 112 , pp.13-28. (10.1016/j.trac.2018.12.016)
Hasnain, S. S. and Catlow, C. R. A. 2019. Synchrotron science in the UK: NINA, the SRS and Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 377 (2147) 20190147. (10.1098/rsta.2019.0147)
Hassemer, M. J. et al., 2019. Development of pull and push–pull systems for management of lesser mealworm, Alphitobius diaperinus, in poultry houses using alarm and aggregation pheromones. Pest management Science 75 (4), pp.1107-1114. (10.1002/ps.5225)
He, C. et al., 2019. Recent advances in the catalytic oxidation of volatile organic compounds: a review based on pollutant sorts and sources. Chemical Reviews 119 (7), pp.4471-4568. (10.1021/acs.chemrev.8b00408)
Hellier, P. , Wells, P. P. and Bowker, M. 2019. Methanol oxidation over shell-core MOx/Fe2O3 (M = Mo, V, Nb) catalysts. Chinese Journal of Catalysis
Hill, M. S. et al., 2019. Reduction of 1,3,5,7-cyclooctatetraene by a molecular calcium hydride: an even electron polarised insertion/deprotonation mechanism. Chemical Communications 55 (40), pp.5732-5735. (10.1039/C9CC02418B)
Hirayama, J. et al., 2019. The effects of dopants on the Cu-ZrO2 catalysed hydrogenation of levulinic acid. Journal of Physical Chemistry C 123 (13), pp.7879-7888. (10.1021/acs.jpcc.8b07108)
Hirsch, A. et al., 2019. Structure and morphology of light-reflecting synthetic and biogenic polymorphs of isoxanthopterin: A comparison. Chemistry of Materials , pp.-. (10.1021/acs.chemmater.9b01039)
Hogarth, G. et al., 2019. Fe(II) and Fe(III) dithiocarbamate complexes as single source precursors to nanoscale iron sulfides: A combined synthetic and in-situ XAS approach. Nanoscale Advances (10.1039/C9NA00262F)
Hokamp, T. and Wirth, T. 2019. Structurally defined α-Tetralol-Based chiral hypervalent iodine reagents. Journal of Organic Chemistry , pp.-. (10.1021/acs.joc.9b01315)
Hughes, C. E. et al. 2019. Exploiting in-situ solid-state NMR spectroscopy to probe the early stages of hydration of calcium aluminate cement. Solid State Nuclear Magnetic Resonance 99 , pp.1-6. (10.1016/j.ssnmr.2019.01.003)
Humby, J. et al., 2019. Host-guest selectivity in a series of isoreticular metal-organic frameworks: observation of acetylene-to-alkyne and carbon dioxide-to-amide interactions. Chemical Science 10 (4), pp.1098-1106. (10.1039/C8SC03622E)
Hutchings, G. J. and Lewis, R. 2019. A review of recent advances in the direct synthesis of H2O2. ChemCatChem 11 (1), pp.298-308. (10.1002/cctc.201801435)
Jayaraman, A. , Powell-Davies, H. and Fontaine, F. 2019. Revisiting the reduction of indoles by hydroboranes: A combined experimental and computational study. Tetrahedron 75 (14), pp.2118-2127. (10.1016/j.tet.2019.02.048)
Jian, Y. et al., 2019. In-depth understanding of the morphology effect of α-Fe2O3 on catalytic ethane destruction. ACS Applied Materials and Interfaces 11 (12), pp.11369-11383. (10.1021/acsami.8b21521)
Khan, Z. R. et al., 2019. Exploiting chemical ecology for developing novel integrated pest management strategies for Africa. In: Peshin, R. and Dhawan, A. eds. Natural Resource Management: Ecological Perspectives. Vol. 11354, Springer Verlag (Germany) / Springer Verlag (Germany): Computer Proceedings. , pp.165-183. (10.1007/978-3-319-99768-1_10)
Khatoon, S. et al., 2019. Easy access to crystalline indolines via hydrogen bond transfer. Journal of Heterocyclic Chemistry 56 (4), pp.1388-1392. (10.1002/jhet.3516)
Kreplin, D. A. , Knowles, P. J. and Werner, H. 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150 (19) 194106. (10.1063/1.5094644)
Laudadio, G. et al., 2019. Sulfonamide synthesis through electrochemical oxidative coupling of amines and thiols. Journal of the American Chemical Society 141 (14), pp.5664-5668. (10.1021/jacs.9b02266)
Lemos, B. C. et al., 2019. Synthesis, structure-activity relationship and evaluation of new non-polymeric chemical additives based on naphthoquinone derivatives as wax precipitation inhibitors and pour point depressants to petroleum. Fuel 220 , pp.200-209. (10.1016/j.fuel.2018.01.121)
Lewis, R. et al. 2019. The direct synthesis of H2O2 using TS-1 supported catalysts. ChemCatChem 11 (6), pp.1673-1680. (10.1002/cctc.201900100)
Loizzi, M. , Miller, D. J. and Allemann, R. K. 2019. Silent catalytic promiscuity in the high-fidelity terpene cyclase δ-cadinene synthase. Organic & Biomolecular Chemistry 17 (5), pp.1206-1214. (10.1039/C8OB02821D)
Lopes Ferreira, L. et al., 2019. Identification of a non-host semiochemical from tick-resistant donkeys (Equus asinus) against Amblyomma sculptum ticks. Ticks and Tick-borne Diseases 10 (3), pp.621-627. (10.1016/j.ttbdis.2019.02.006)
Luckham, S. L. J. et al. 2019. Unravelling the photochemical transformations of chromium(I) 1,3 Bis(diphenylphosphino), [Cr(CO)4(dppp)]+, by EPR spectroscopy. Organometallics , pp.-. (10.1021/acs.organomet.9b00226)
MacIno, M. 2019. Tuning the activity of supported metal catalysts. PhD Thesis , Cardiff University.
Madura, F. et al. 2019. TCR-induced alteration of primary MHC peptide anchor residue. European Journal of Immunology , pp.-. (10.1002/eji.201948085)
Mandal, A. et al., 2019. Transient two-dimensional electronic spectroscopy: coherent dynamics at arbitrary times along the reaction coordinate. Journal of Physical Chemistry Letters 10 , pp.3509-3515. (10.1021/acs.jpclett.9b00826)
Manikandan, V. et al., 2019. Fabrication and characterization of Ru-doped LiCuFe2O4 nanoparticles and their capacitive and resistive humidity sensor applications. Journal of Magnetism and Magnetic Materials 474 , pp.563-569. (10.1016/j.jmmm.2018.11.072)
Martins, G. M. et al., 2019. A green approach: vicinal oxidative electrochemical alkene difunctionalization [Cover Profile]. ChemElectroChem 6 (5), pp.1254-1254. (10.1002/celc.201801892)
Martins, G. M. et al., 2019. A green approach: Vicinal oxidative electrochemical alkene difunctionalization [Mini review]. ChemElectroChem 6 (5), pp.1300-1315. (10.1002/celc.201801466)
Mazzei, L. et al., 2019. Inhibition mechanism of urease by Au(III) compounds unveiled by x-ray diffraction analysis. ACS Medicinal Chemistry Letters 10 (4), pp.564-570. (10.1021/acsmedchemlett.8b00585)
Melen, R. L. 2019. Frontiers in molecular p-block chemistry: From structure to reactivity. Science 363 (6426), pp.479-484. (10.1126/science.aau5105)
Menkah, E. S. et al., 2019. Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study. Applied Surface Science 480 , pp.1014-1024. (10.1016/j.apsusc.2019.02.128)
Michereff, M. F. F. et al., 2019. Variability in herbivore-induced defence signalling across different maize genotypes impacts significantly on natural enemy foraging behaviour. Journal of Pest Science 92 (2), pp.723-736. (10.1007/s10340-018-1033-6)
Miletic, T. et al. 2019. Leveraging fluorescent emission to unitary yield: dimerization of polycyclic aromatic hydrocarbons. Helvetica Chimica Acta 102 (3) e1900004. (10.1002/hlca.201900004)
Mohamed, H. A. et al., 2019. Convenient synthesis of new heterocycles containing quinoxaline ring system. Letters in Organic Chemistry 16 (10.2174/1570178616666190311161505)
Morgan, D. J. 2019. Imaging XPS for industrial applications. Journal of Electron Spectroscopy and Related Phenomena 231 , pp.109-117. (10.1016/j.elspec.2017.12.008)
Müller, K. et al., 2019. Interdisciplinary round-robin test on molecular spectroscopy of the U(VI) acetate system. ACS Omega 4 (5), pp.8167-8177. (10.1021/acsomega.9b00164)
Naqvi, S. T. R. et al., 2019. Electrochemical sensing of ascorbic acid, hydrogen peroxide and glucose by bimetallic (Fe, Ni)-CNTs composite modified electrode. Electroanalysis 31 (5), pp.851-857. (10.1002/elan.201800768)
Nastase, S. A. et al. 2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21 (5), pp.2639-2650. (10.1039/C8CP06736H)
Nödling, A. R. et al., 2019. Using genetically incorporated unnatural amino acids to control protein functions in mammalian cells. Essays in Biochemistry EBC20180042. (10.1042/EBC20180042)
Nowicka, E. et al. 2019. Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies. Science and Technology of Advanced Materials 20 (1), pp.367-378. (10.1080/14686996.2019.1598237)
Nuzzo, S. et al., 2019. Oxidation of uranium(IV) thiocyanate complexes: cation–cation interactions in mixed-valent uranium coordination chains. Dalton Transactions 48 (20), pp.6704-6708. (10.1039/C9DT01005J)
Olsson, E. et al., 2019. Computational study of the mixed B-site perovskite SmBxCo1-xO3-d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes. Physical Chemistry Chemical Physics 21 (18), pp.9407-9418. (10.1039/C9CP00995G)
Orlowski, I. et al. 2019. The hydrogenation of levulinic acid to γ-valerolactone over Cu-ZrO2 catalysts prepared by a pH-gradient methodology. Journal of Energy Chemistry 36 , pp.15-24. (10.1016/j.jechem.2019.01.015)
Palacios, M. et al., 2019. Characterisation and activity of mixed metal oxide catalysts for the gas-phase selective oxidation of toluene. Catalysis Today , pp.-. (10.1016/j.cattod.2019.06.001)
Parker, L. 2019. The catalytic decomposition of ammonia. PhD Thesis , Cardiff University.
Parkes, R. J. et al. 2019. Rock-crushing derived hydrogen directly supports a methanogenic community: significance for the deep biosphere.. Environmental Microbiology Reports 11 (2), pp.165-172. (10.1111/1758-2229.12723)
Patel, S. G. et al. 2019. Cell-penetrating peptide sequence and modification dependent uptake and subcellular distribution of green florescent protein in different cell lines. Scientific Reports 9 (1), pp.-. 6298. (10.1038/s41598-019-42456-8)
Pattisson, S. et al. 2019. Low temperature solvent-free allylic oxidation of cyclohexene using graphitic oxide catalysts. Catalysis Today (10.1016/j.cattod.2019.04.053)
Pavliuk, M. V. et al., 2019. Hydrated electron generation by excitation of copper localized surface plasmon resonance. The Journal of Physical Chemistry Letters 10 (8), pp.1743-1749. (10.1021/acs.jpclett.9b00792)
Pegg, J. T. et al., 2019. Interaction of hydrogen with actinide dioxide (111) surfaces. Journal of Chemical Physics 150 (13) 134701. (10.1063/1.5087577)
Pegg, J. T. et al., 2019. Noncollinear relativistic DFT + U calculations of actinide dioxide surfaces. Journal of Physical Chemistry C 123 (1), pp.356-366. (10.1021/acs.jpcc.8b07823)
Pegg, J. T. et al., 2019. Magnetic structure of UO2 and NpO2 by first-principle methods. Physical Chemistry Chemical Physics 21 (2), pp.760-761. (10.1039/C8CP03581D)
Pendem, S. et al., 2019. Metal-organic-framework derived Co-Pd bond is preferred over Fe-Pd for reductive upgrading of furfural to tetrahydrofurfuryl alcohol. Dalton Transactions , pp.-. (10.1039/C9DT01190K)
Permyakov, E. A. et al., 2019. Molecular dynamics simulation of aluminum binding to amyloid-β and its effect on peptide structure. PLoS ONE 14 (6), pp.-. e0217992. (10.1371/journal.pone.0217992)
Phillips, K. A. et al. 2019. Dual visible/NIR emission from organometallic iridium(III) complexes. Journal of Organometallic Chemistry 893 , pp.11-20. (10.1016/j.jorganchem.2019.04.019)
Pinho, J. et al., 2019. Copper complex nanoformulations featuring highly promising therapeutic potential in murine melanoma models. Nanomedicine 14 (7)(10.2217/nnm-2018-0388)
Polyak, I. et al. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation (10.1021/acs.jctc.9b00396)
Polyak, I. et al. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4) 41101. (10.1063/1.5086358)
Pöthig, A. and Casini, A. 2019. Recent developments of supramolecular metal-based structures for applications in cancer therapy and imaging. Theranostics 9 (11), pp.3150-3169. (10.7150/thno.31828)
Quesne, M. G. and de Visser, S. P. 2019. The quest for accurate theoretical models of metalloenzymes: An aid to experiment. In: Broclawik, E. , Borowski, T. and Radoń, M. eds. Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics. Vol. 29, Challenges and Advances in Computational Chemistry and Physics , pp.439-462. (10.1007/978-3-030-11714-6_14)
Quesne, M. G. et al. 2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics (10.1039/C9CP00924H)
Quesne, M. G. et al. 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 182. (10.3389/fchem.2019.00182)
Qurban, J. et al. 2019. Synthesis, characterisation, and reactivity of novel pseudocyclic hypervalent iodine reagents with heteroaryl carbonyl substituents. Chemical Communications , pp.-. (10.1039/C9CC03905H)
Rasi, S. et al., 2019. Thermal decomposition of CuProp2: In-situ analysis of film and powder pyrolysis. Journal of Analytical and Applied Pyrolysis 140 , pp.312-320. (10.1016/j.jaap.2019.04.008)
Reed-Berendt, B. G. and Morrill, L. C. 2019. Manganese-catalyzed N-alkylation of sulfonamides using alcohols. Journal of Organic Chemistry 84 (6), pp.3715-3724. (10.1021/acs.joc.9b00203)
Reed-Berendt, B. G. , Polidano, K. and Morrill, L. C. 2019. Recent advances in homogeneous borrowing hydrogen catalysis using earth-abundant first row transition metals. Organic and Biomolecular Chemistry 17 (7), pp.1595-1607. (10.1039/C8OB01895B)
Roldan Martinez, A. and de Leeuw, N. H. 2019. A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface. Physical Chemistry Chemical Physics (10.1039/C8CP06371K)
Ruiz Esquius, J. 2019. Catalysis to produce solar fuels: From the production of hydrogen via water splitting, to hydrogen conversion to methanol by its reaction with CO2. PhD Thesis , Cardiff University.
Ruiz-Pernía, J. J. et al., 2019. Why are some enzymes dimers? flexibility and catalysis in Thermotoga maritima dihydrofolate reductase. ACS Catalysis 9 , pp.5902-5911. (10.1021/acscatal.9b01250)
Saeed, I. Q. and Buurma, N. J. 2019. Analysis of isothermal titration calorimetry data for complex interactions using I2CITC. In: Ennifar, E. ed. Microcalorimetry of Biological Molecules. Vol. 1964, Methods in Molecular Biology Humana Press. , pp.169-183. (10.1007/978-1-4939-9179-2_13)
Sampford, K. R. et al., 2019. Twisting the arm: structural constraints in bicyclic expanded-ring N-heterocyclic carbenes. Dalton Transactions , pp.-. (10.1039/C8DT04462G)
Santi, M. et al. 2019. Metal-free tandem rearrangement/lactonization: Access to 3,3-disubstituted benzofuran-2-(3H)-ones. Angewandte Chemie International Edition 58 (23), pp.7861-7865. (10.1002/anie.201902985)
Sarma, P. . J. et al., 2019. Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide. ChemPhysChem 20 (5), pp.680-686. (10.1002/cphc.201801194)
Schlaeger, S. , Pickett, J. A. and Birkett, M. A. 2019. Prospects for management of whitefly using plant semiochemicals, compared with related pests. Pest Management Science 74 (11), pp.2405-2411. (10.1002/ps.5058)
Schmidt, N. et al., 2019. Coverage-controlled polymorphism of H-bonded networks on Au(111). Journal of Physical Chemistry C 123 (12), pp.7151-7157. (10.1021/acs.jpcc.8b12260)
Scott, A. F. et al. 2019. Crystal structure and biophysical analysis of furfural detoxifying aldehyde reductase from clostridium beijerinkii. Applied and Environmental Microbiology , pp.-. (10.1128/AEM.00978-19)
Serhan, N. et al., 2019. Modifying catalytically the soot morphology and nanostructure in diesel exhaust: Influence of silver De-NOx catalyst (Ag/Al2O3). Applied Catalysis B: Environmental 241 , pp.471-482. (10.1016/j.apcatb.2018.09.068)
Shah, P. M. et al. 2019. Ceria-zirconia mixed metal oxides prepared via mechanochemical grinding of carbonates for the total oxidation of propane and naphthalene. Catalysts 9 (5), pp.475. (10.3390/catal9050475)
Shah, P. M. et al. 2019. Mechanochemical preparation of ceria-zirconia catalysts for the total oxidation of propane and naphthalene Volatile Organic Compounds. Applied Catalysis B: Environmental 253 , pp.331-340. (10.1016/j.apcatb.2019.04.061)
Shirinfar, B. and Ahmed, N. 2019. Diabetes treatment: Selective synthetic receptor for glucose. ChemistryOpen 8 (1), pp.84-86. (10.1002/open.201800279)
Silva, F. 2019. Exploring new methodologies for the synthesis of garlic metabolites. PhD Thesis , Cardiff University.
Silveri, F. et al. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10), pp.5335-5343. (10.1039/C8CP05975F)
Singh, F. V. and Wirth, T. 2019. Selenium reagents as catalysts. Catalysis Science & Technology 9 (5), pp.1073-1091. (10.1039/C8CY02274G)
Smith, K. , Williams, D. and El-Hiti, G. A. 2019. Regioselective chlorination of phenols in the presence of tetrahydrothiopyran derivatives. Journal of Sulfur Chemistry (10.1080/17415993.2019.1620230)
Smith, L. R. et al. 2019. New insights for the valorisation of glycerol over MgO catalysts in the gas-phase. Catalysis Science and Technology 9 , pp.1464-1475. 6. (10.1039/C8CY02214C)
Smith, P. J. et al. 2019. Investigating the Influence of Reaction Conditions and the Properties of Ceria for the Valorisation of Glycerol. Energies 12 (7) 1359. (10.3390/en12071359)
Soldatova, N. S. et al. 2019. Flow synthesis of iodonium trifluoroacetates through direct oxidation of iodoarenes by Oxone®. European Journal of Organic Chemistry 2019 (10), pp.2081-2088. (10.1002/ejoc.201900220)
Stanczyk, N. M. et al., 2019. Species-specific alterations in Anopheles mosquito olfactory responses caused by Plasmodium infection. Scientific Reports 9 3396. (10.1038/s41598-019-40074-y)
Sun, S. et al. 2019. Synergistic enhancement of H2 and CH4 evolution by CO2 photoreduction in water with reduced Graphene oxide–bismuth monoxide quantum dot catalyst. ACS Applied Energy Materials 2 (3), pp.2104-2112. (10.1021/acsaem.8b02153)
Tzoupis, H. et al., 2019. Refinement of the gonadotropin releasing hormone receptor I homology model by applying molecular dynamics. Journal of Molecular Graphics and Modelling 89 , pp.147-155. (10.1016/j.jmgm.2019.03.009)
Utkin, Y. N. et al., 2019. Novel long-chain neurotoxins from Bungarus candidus distinguish the two binding sites in muscle-type nicotinic acetylcholine receptors. Biochemical Journal 476 (8), pp.1285-1302. (10.1042/BCJ20180909)
van Dijk, F. et al., 2019. The antifibrotic potential of a sustained release formulation of a PDGFβ-receptor targeted rho kinase inhibitor. Journal of Controlled Release 296 , pp.250-257. (10.1016/j.jconrel.2018.12.039)
Varache, M. et al. 2019. Polymer masked-unmasked protein therapy: Identification of the active species after amylase-activation of dextrin-colistin conjugates.. Molecular Pharmaceutics (10.1021/acs.molpharmaceut.9b00393)
Vioglio, P. C. et al., 2019. A strategy for probing the evolution of crystallization processes by low-temperature solid-state NMR and dynamic nuclear polarization. Journal of Physical Chemistry Letters 10 (7), pp.1505-1510. (10.1021/acs.jpclett.9b00306)
Watson, N. I. et al. 2019. An extended computational study of Criegee intermediate - alcohol reactions. Journal of Physical Chemistry A 123 (1), pp.218-229. (10.1021/acs.jpca.8b09349)
Wenzel, M. et al. 2019. Cyclometalated Au(III) complexes for cysteine arylation in zinc finger protein domains: towards controlled reductive elimination. Chemistry - A European Journal (10.1002/chem.201901535)
Wenzel, M. N. et al. 2019. Insights into the mechanisms of aquaporin-3 inhibition by gold(III) complexes: the importance of non-coordinative adduct formation. Inorganic Chemistry 58 (3), pp.2140-2148. (10.1021/acs.inorgchem.8b03233)
Wenzel, M. N. , Woods, B. and Casini, A. 2019. Supramolecular metal-based structures for applications in cancer therapy [Chapter 9]. In: Casini, A. , Vessieres, A. and Meier-Menches, S. eds. Metal-based Anticancer Agents. Metallobiology Royal Society of Chemistry. , pp.215-245. (10.1039/9781788016452-00215)
Willcox, D. and Melen, R. L. 2019. Illuminating Lewis acidity strength. Chem , pp.-. (10.1016/j.chempr.2019.04.001)
Wirth, T. and Knight, D. 2019. Morpholin-2-one derivatives via intramolecular acid-catalyzed hydroamination. SYNTHESIS 51 (7), pp.1643-1648. (10.1055/s-0037-1610674)
Wolf, M. et al., 2019. In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today , pp.-. (10.1016/j.cattod.2019.01.065)
Woods, B. et al., 2019. Exo-functionalized metallacages as host-guest systems for the anticancer drug Cisplatin. Frontiers in Chemistry 7 (68)(10.3389/fchem.2019.00068)
Wragg, D. et al. 2019. Unveiling the mechanisms of aquaglyceroporin-3 water and glycerol permeation by metadynamics. Chemistry - A European Journal (10.1002/chem.201902121)
Wu, L. et al., 2019. Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics 21 (11), pp.6071-6079. (10.1039/C9CP00722A)
Xu, R. et al., 2019. Nanoporous carbon: liquid-free synthesis and geometry-dependent catalytic performance. ACS Nano 13 (2), pp.2463-2472. (10.1021/acsnano.8b09399)
Yu, Y. et al., 2019. SO2 promoted in situ recovery of thermally deactivated Fe2(SO4)3/TiO2 NH3-SCR catalysts: from experimental work to theoretical study. Chemical Engineering Journal 361 , pp.820-829. (10.1016/j.cej.2018.12.149)
Yusubov, M. S. et al., 2019. 2-Iodoxybenzoic acid ditriflate: the most powerful hypervalent iodine(v) oxidant. Chemical Communications , pp.-. (10.1039/C9CC04203B)
Zachariou, A. et al., 2019. Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering. Applied Catalysis A: General 569 , pp.1-7. (10.1016/j.apcata.2018.10.010)
Zhan, S. et al., 2019. Editorial of Environmental Catalysis_18NCC. Catalysis Today 327 , pp.1-1. (10.1016/j.cattod.2019.01.046)
Zhang, I. Y. et al., 2019. Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 13025. (10.1088/1367-2630/aaf751)
Zhou, Y. et al. 2019. Spatially resolved mapping of phase transitions in liquid-crystalline materials by X-ray birefringence imaging. Chemical Science 10 (10), pp.3005-3011. (10.1039/C8SC05285A)
Zhou, Y. et al. 2019. Temperature-dependent structural properties, phase transition behavior, and dynamic properties of a benzene derivative in the solid state. Crystal Growth and Design 19 (4), pp.2155-2162. (10.1021/acs.cgd.8b01775)
Zhu, D. et al., 2019. Electrophilic boron carboxylate and phosphinate complexes. Dalton Transactions 48 (6), pp.2038-2045. (10.1039/C8DT04818E)
Živković, A. et al. 2019. First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications. Journal of Physics: Condensed Matter 31 (26), pp.-. 265501. (10.1088/1361-648X/ab111c)
Zivkovic, A. , Roldan Martinez, A. and De Leeuw, N. H. 2019. Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers. Physical Review B 99 (3) 35154. (10.1103/PhysRevB.99.035154)

Publications

Recent publications

School of Chemistry

Contact us

Our location

Connect with us

Athena SWAN Award

Publications

Recent publications

Publications archive