School of Chemistry

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)
Abdullah, N. et al., 2019. Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol. Physical Chemistry Chemical Physics 21 (29), pp.16154-16160. (10.1039/C9CP00826H)
Abis, L. et al. 2019. Plasmonic oxidation of glycerol using AuPd/TiO2 catalysts. Catalysis Science and Technology 9 (20), pp.5686-5691. (10.1039/C9CY01409H)
Abis, L. et al. 2019. Plasmonic oxidation of glycerol using Au/TiO2 catalysts prepared by sol-immobilisation. Catalysis Letters (10.1007/s10562-019-02952-y)
Abis, L. et al. 2019. The effect of polymer addition on base catalysed glycerol oxidation using gold and gold-palladium bimetallic catalysts. Topics in Catalysis (10.1007/s11244-019-01212-y)
Al Rahal, O. et al. 2019. Polymorphism of L-Tryptophan. Angewandte Chemie International Edition (10.1002/anie.201908247)
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)
Al-Sudani, A. H. , Abdulridha, M. Q. and Kariuki, B. M. 2019. Di-μ3-chlorido-tetra-μ2-chlorido-dichloridotetrakis(N,N-diethylethane-1,2-diamine-κ2N,N′)tetracadmium(II). IUCrData 4 (12), pp.-. x191618. (10.1107/S2414314619016183)
Aldosari, O. F. et al., 2019. 5-Methyl-N'-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carbonyl]-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carbohydrazide, C22H22N8O2. Zeitschrift für Kristallographie - New Crystal Structures (10.1515/ncrs-2019-0241)
Aldosari, O. F. et al. 2019. 7-(4-Fluorobenzylidene)-3-(4-fluorophenyl)-N-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide-dimethylformamide (2/1), C27H23F2N3S, 0.5(C3H7NO). Zeitschrift für Kristallographie - New Crystal Structures (10.1515/ncrs-2019-0261)
Alghamdi, N. 2019. New derivatives of nitroimidazoles for the potential imaging and therapeutic treatment of hypoxic tissue. PhD Thesis , Cardiff University.
Alghareeb, S. 2019. Selective oxidation of n-butanol using heterogeneous platinum metal nanoparticulate-based catalysts. PhD Thesis , Cardiff University.
Allemann, R. K. et al. 2019. Heavy enzymes and the rational redesign of protein catalysts. ChemBioChem 20 (22), pp.2807-2812. (10.1002/cbic.201900134)
Allen, B. D. W. et al. 2019. Manganese-catalyzed electrochemical deconstructive chlorination of cycloalkanols via alkoxy radicals. Organic Letters 21 (22), pp.9241-9246. (10.1021/acs.orglett.9b03652)
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. The crystal structure of N-(7-(4-fluorobenzylidene)-3-(4-fluorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbonothioyl)benzamide, C28H23F2N3OS. Zeitschrift für Kristallographie - New Crystal Structures , pp.-. (10.1515/ncrs-2019-0281)
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)
Alotibi, M. F. et al., 2019. Crystal structure of 3-(2-(5-(4-fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one, C28H20FN3O2S. Zeitschrift für Kristallographie - New Crystal Structures (10.1515/ncrs-2019-0776)
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)
Angelastro, A. et al. 2019. Loss of hyperconjugative effects drives hydride transfer during dihydrofolate reductase catalysis. ACS Catalysis 9 (11), pp.10343-10349. (10.1021/acscatal.9b02839)
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)
Asghar, A. et al., 2019. Efficient one-pot synthesis of a hexamethylenetetramine-doped Cu-BDC metal-organic framework with enhanced CO2 adsorption. Nanomaterials 9 (8) 1063. (10.3390/nano9081063)
Bade, B. R. et al., 2019. Correction to: Investigation of growth mechanism for highly oriented TiO2 nanorods: the role of reaction time and annealing temperature. SN Applied Sciences 1 (10), pp.1195. (10.1007/s42452-019-1208-7)
Bade, B. R. et al., 2019. Investigation of growth mechanism for highly oriented TiO2 nanorods: the role of reaction time and annealing temperature. SN Applied Sciences 1 (9) 1073. (10.1007/s42452-019-0978-2)
Bae, Y. J. et al., 2019. Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes. Journal of Chemical Physics 151 (4) 44501. (10.1063/1.5110411)
Bae, Y. et al., 2019. Design principles for efficient singlet fission in anthracene-based organic semiconductors. Presented at: SPIE Nanoscience + Engineering 2019 San Diego, CA, USA 11-15 August 2019. Published in: Nielsen, C. et al., Proceedings Volume 11084, Physical Chemistry of Semiconductor Materials and Interfaces XVIII. Society of Photo-Optical Instrumentation Engineers. , pp.24. (10.1117/12.2527346)
Bahili, M. A. et al. 2019. Aluminium-catalysed isocyanate trimerization, enhanced by exploiting a dynamic coordination sphere. Chemical Communications 55 (53), pp.7679-7682. (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)
Ballard, A. et al. 2019. Racemisation in chemistry and biology. Chemistry - A European Journal (10.1002/chem.201903917)
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)
Biot, N. and Bonifazi, D. 2019. Concurring Chalcogen- and halogen-bonding interactions in supramolecular polymers for crystal engineering applications. Chemistry - A European Journal (10.1002/chem.201904762)
Bland, H. A. et al. 2019. Author correction: superconducting diamond on silicon nitride for device applications. Scientific Reports 9 (1), pp.-. 11012. (10.1038/s41598-019-46256-y)
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. 2019. Methanol synthesis from CO2 hydrogenation. ChemCatChem 11 (17), pp.4238-4246. (10.1002/cctc.201900401)
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)
Bowker, M. et al. 2019. Carbidisation of Pd nanoparticles by ethene decomposition, with methane production. ChemCatChem 11 (17), pp.4334-4339. (10.1002/cctc.201900795)
Buckeridge, J. et al., 2019. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B 100 (3)(10.1103/PhysRevB.100.035207)
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)
Caiti, M. , Padovan, D. and Hammond, C. 2019. Continuous production of hydrogen from formic acid decomposition over heterogeneous nanoparticle catalysts: from batch to continuous flow. ACS Catalysis 9 (10), pp.9188-9198. (10.1021/acscatal.9b01977)
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 12 (12), pp.2554-2557. (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)
Capelli, S. et al. 2019. Bio adipic acid production from sodium muconate and muconic acid: a comparison of two systems. ChemCatChem 11 (13), pp.3075-3084. (10.1002/cctc.201900343)
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)
Carloni, L. , Bezzu, C. G. and Bonifazi, D. 2019. Patterning porous networks through self-assembly of programmed biomacromolecules. Chemistry - A European Journal (10.1002/chem.201902576)
Carloni, L. , Mohnani, S. and Bonifazi, D. 2019. Synthesis of 3,5-disubstituted isoxazoles through a 1,3-dipolar cycloaddition reaction between alkynes and nitrile oxides generated from O-silylated hydroxamic acids. European Journal of Organic Chemistry 2019 (44), pp.7322-7334. (10.1002/ejoc.201901045)
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 7 443. (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)
Catlow, C. R. A. 2019. Computational and materials structural science. IUCrJ 6 (4), pp.501-502. (10.1107/S2052252519009114)
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)
Cattaneo, S. et al., 2019. The effect of carbon nanofibers surface properties in hydrogenation and dehydrogenation reactions. Applied Sciences 9 (23) 5061. (10.3390/app9235061)
Chaffey, D. R. et al., 2019. Metal triflate-promoted allylic substitution reactions of cinnamyl alcohol in the presence of orthoesters and acetals. ACS Omega 4 , pp.15985-15991. (10.1021/acsomega.9b02059)
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)
Christensen, K. et al., 2019. Reply to comment on Couzi et al. (2018): a phenomenological model for structural phase transitions in incommensurate alkane/urea inclusion compounds. Royal Society Open Science 6 (8) 190518. (10.1098/rsos.190518)
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)
Cooper, B. et al., 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7 (4) 97. (10.3390/atoms7040097)
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)
Craco, L. and Leoni, S. 2019. LDA+DMFT approach to electronic structure of sodium metal. Physical Review B 100 (11) 115156. (10.1103/PhysRevB.100.115156)
Craco, L. and Leoni, S. 2019. Theory of two-fluid metallicity in superconducting FeSe at high pressure. Physical Review B 100 (12), pp.-. 121101. (10.1103/PhysRevB.100.121101)
Cresser-Brown, J. 2019. Structural insight into the development of novel allosteric Calpain-1 inhibitors. PhD Thesis , Cardiff University.
Dai, X. et al., 2019. Efficient elimination of chlorinated organics on a phosphoric acid modified CeO2 catalyst: a hydrolytic destruction route. Environmental Science and Technology 53 (21), pp.12697-12705. (10.1021/acs.est.9b05088)
Dambatta, M. et al. 2019. Iron‐catalyzed borrowing hydrogen C‐Alkylation of oxindoles with alcohols. ChemSusChem 12 (11), pp.2345-2349. (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)
Das, T. et al., 2019. In situ synthesis of CuO nanoparticles over functionalized mesoporous silica and their application in catalytic syntheses of symmetrical diselenides. Dalton Transactions (10.1039/C9DT03418H)
Davis, D. et al., 2019. Imidodiphosphonate ligands for enhanced sensitization and shielding of visible and near-infrared lanthanides. Inorganic Chemistry 58 (19), pp.13268-13275. (10.1021/acs.inorgchem.9b02090)
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)
Demiray, M. , Miller, D. J. and Allemann, R. K. 2019. Harnessing enzyme plasticity for the synthesis of oxygenated sesquiterpenoids. Beilstein Journal of Organic Chemistry 15 , pp.2184-2190. (10.3762/bjoc.15.215)
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 (9), pp.1270-1278. (10.1002/cplu.201800623)
Dordevic, L. et al. 2019. O-doped nanographenes: the pyrano/pyrylium route towards semiconducting cationic mixed valence complexes. Angewandte Chemie International Edition (10.1002/anie.201914025)
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)
Dzade, N. Y. 2019. Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation. Physical Chemistry Chemical Physics (10.1039/C9CP03902C)
Edwards, L. , Mack, P. and Morgan, D. J. 2019. Recent advances in dual mode charge compensation for XPS analysis. Surface and Interface Analysis 51 (9), pp.925-933. (10.1002/sia.6680)
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. , Allemann, R. K. and Wirth, T. 2019. 'Dark' singlet oxygen made easy. Chemistry - A European Journal 25 (54), pp.12486-12490. (10.1002/chem.201903505)
Elsherbini, M. et al. 2019. Continuous electrochemical generator of hypervalent iodine reagents: synthetic applications in flow. Angewandte Chemie International Edition 58 (29), pp.9811-9815. (10.1002/anie.201904379)
Elsherbini, M. and Wirth, T. 2019. Electroorganic synthesis under flow conditions. Accounts of Chemical Research (10.1021/acs.accounts.9b00497)
Engel, J. , Francis, S. and Roldan Martinez, A. 2019. The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study. Physical Chemistry Chemical Physics (35), pp.19011-19025. 21. (10.1039/C9CP03066B)
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)
Estrada-Ortiz, N. et al., 2019. Ex vivo toxicological evaluation of experimental anticancer gold(I) complexes with lansoprazole-type ligands. Toxicology Research (10.1039/C9TX00149B)
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)
Farkas, B. et al. 2019. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications. Materialia 7 , pp.100381. 100381. (10.1016/j.mtla.2019.100381)
Farkas, B. , Terranova, U. and de Leeuw, N. H. 2019. Binding modes of carboxylic acids on cobalt nanoparticles. Physical Chemistry Chemical Physics (10.1039/C9CP04485J)
Faulkner, C. , Plant, D. F. and de Leeuw, N. H. 2019. Modulation of the gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study. Biochemistry 58 (48), pp.4804-4808. (10.1021/acs.biochem.9b00881)
Fermi, A. and Bonifazi, D. 2019. Tailoring the photoredox properties of organic dyes. In: Photochemistry: Volume 47. Vol. 47, Royal Society of Chemistry. , pp.293-325. (10.1039/9781788016520-00293)
Fioco, D. et al. 2019. A sound sequence to triphenylphosphino dibromoplatinum(II) complexes – solvothermal preparation of trans-[PtBr(µ‐Br)(PPh3)]2. European Journal of Inorganic Chemistry 2019 (36), pp.3970-3974. (10.1002/ejic.201900711)
Fletcher-Charles, J. 2019. Synthesis of electrochromic oxygen-doped polycyclic aromatic hydrocarbons. MPhil Thesis , Cardiff University.
Flodén, N. J. et al., 2019. Streamlined synthesis of C(sp3)-Rich N-Heterospirocycles enabled by visible-light-mediated photocatalysis. Journal of the American Chemical Society 141 (21), pp.8426-8430. (10.1021/jacs.9b03372)
Folgueiras Amador, A. A. and Wirth, T. 2019. Chapter 5: electrochemistry under flow conditions. In: Luis, S. V. and Garcia-Verdugo, E. eds. Flow Chemistry: Integrated Approaches for Practical Applications. Green Chemistry Series , pp.153-198. (10.1039/9781788016094-00153)
Folgueiras-Amador, A. and Wirth, T. 2019. Electrochemistry under flow conditions. In: Luis, S. V. and Garcia-Verdugo, E. eds. Flow Chemistry: Integrated Approaches for Practical Applications. Green Chemistry Series Royal Society of Chemistry
Freakley, S. J. et al. 2019. A chemo-enzymatic oxidation cascade to activate C-H bonds with in situ generated H2O2. Nature Communications 10 (1) 4178. (10.1038/s41467-019-12120-w)
Galaverna, R. et al. 2019. Exploring the generation and use of acylketenes with continuous flow processes. Reaction Chemistry and Engineering 4 (9), pp.1559-1564. (10.1039/C9RE00072K)
Gambu, T. G. et al., 2019. Thermal properties and segregation behavior of Pt Nanowires modified with Au, Ag, and Pd Atoms: a classical molecular dynamics study. Journal of Physical Chemistry C 123 (33), pp.20522-20531. (10.1021/acs.jpcc.9b02730)
Gao, S. et al., 2019. PMP-diketopiperazine adducts form at the active site of a PLP dependent enzyme involved in formycin biosynthesis. Chemical Communications 55 (96), pp.14502-14505. (10.1039/C9CC06975E)
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)
Gazis, T. A. et al. 2019. Reactions of hydrazones and hydrazides with Lewis acidic boranes. Dalton Transactions (33), pp.12391-12395. (10.1039/C9DT01359H)
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 and 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)
Guadix Montero, S. 2019. Catalytic conversion of biomass. PhD Thesis , Cardiff University.
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)
Hare, S. R. et al., 2019. Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices. Chemical Science (10.1039/C9SC02742D)
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. 2019. Segregation and reactivity in bi-cationic oxide catalysts. PhD Thesis , Cardiff University.
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 40 (11), pp.1686-1692. (10.1016/S1872-2067(19)63350-4)
Hernandez Tamargo, C. et al. 2019. Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study. Catalysis Science and Technology 9 (23), pp.6700-6713. (10.1039/C9CY01548E)
Hernandez Tamargo, C. , Roldan Martinez, A. and de Leeuw, N. H. 2019. Tautomerization of phenol at the external lewis acid sites of scandium-, iron- and gallium-substituted zeolite MFI. Journal of Physical Chemistry C 123 (13) 7604. (10.1021/acs.jpcc.8b02455)
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)
Hill, S. et al., 2019. Selective photothermal killing of cancer cells using LED-activated nucleus targeting fluorescent carbon dots. Nanoscale Advances 1 (8), pp.2840-2846. (10.1039/C9NA00293F)
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 31 (12), pp.4479-4489. (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 1 (8), pp.2965-2978. (10.1039/C9NA00262F)
Hokamp, T. and Wirth, T. 2019. Structurally defined α-Tetralol-Based chiral hypervalent iodine reagents. Journal of Organic Chemistry 84 (13), pp.8674-8682. (10.1021/acs.joc.9b01315)
Howard, I. C. , Hammond, C. and Buchard, A. 2019. Polymer-supported metal catalysts for the heterogeneous polymerisation of lactones. Polymer Chemistry 10 (43), pp.5894-5904. (10.1039/C9PY01472A)
Howe, A. G. R. et al. 2019. Rapid microwave-assisted polyol synthesis of TiO2-supported ruthenium catalysts for levulinic acid hydrogenation. Catalysts 9 (9) 748. (10.3390/catal9090748)
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.-. (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)
Jiang, Z. et al., 2019. Atomic-scale insights into the low-temperature oxidation of methanol over a single-atom Pt1-Co3O4 catalyst. Advanced Functional Materials 29 (31) 1902041. (10.1002/adfm.201902041)
Jones, C. 2019. Structural control in metal-organic frameworks. PhD Thesis , Cardiff University.
Jossou, E. et al., 2019. DFT + U study of the adsorption and dissociation of water on clean, defective, and oxygen-covered U3Si2{001}, {110}, and {111} surfaces. Journal of Physical Chemistry C 123 (32), pp.19453-19467. (10.1021/acs.jpcc.9b03076)
Jue Bae, Y. et al., 2019. Competition between singlet fission and spin-orbit-induced intersystem crossing in anthanthrene and anthanthrone derivatives. ChemPlusChem 84 (9), pp.1432-1438. (10.1002/cplu.201900410)
Kalvaitis, M. E. et al. 2019. A noncanonical chromophore reveals structural rearrangements of the light-oxygen-voltage domain upon photoactivation. Biochemistry 58 (22), pp.2608-2616. (10.1021/acs.biochem.9b00255)
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)
Khidre, R. E. et al., 2019. Facile, mild and efficient synthesis of azines using phosphonic dihydrazide. Phosphorus, Sulfur, and Silicon and the Related Elements (10.1080/10426507.2019.1633531)
King, H. E. et al., 2019. Influence of inorganic solution components on lithium carbonate crystal growth. Crystal Growth and Design 19 (12), pp.6994-7006. (10.1021/acs.cgd.9b00782)
Knight, D. W. 2019. Ring formation by 5-endo-dig Cyclization. In: Advances in Heterocyclic Chemistry. Vol. 127, Academic Press. , pp.1-100. (10.1016/bs.aihch.2018.09.004)
Koskamp, J. A. et al., 2019. Reconsidering calcium dehydration as the rate-determining step in calcium mineral growth. Journal of Physical Chemistry C 123 (44), pp.26895-26903. (10.1021/acs.jpcc.9b06403)
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)
Latham, D. E. et al. 2019. One-pot conversion of allylic alcohols to α-methyl ketones via iron-catalyzed isomerization-methylation. Organic Letters 21 (19), pp.7914-7918. (10.1021/acs.orglett.9b02900)
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)
Lewis, R. J. et al. 2019. The direct synthesis of H2O2 and selective oxidation of methane to methanol using HZSM-5 supported AuPd catalysts. Catalysis Letters 149 (11), pp.3066-3075. (10.1007/s10562-019-02876-7)
Li, G. et al., 2019. Synthesis, photophysical properties and two-photon absorption study of tetraazachrysene-based N-heteroacenes. Chemistry - An Asian Journal 14 (10), pp.1807-1813. (10.1002/asia.201801656)
Li, G. et al., 2019. Functionalizing tetraphenylpyrazine with perylene diimides (PDIs) as high-performance nonfullerene acceptors. Journal of Materials Chemistry. C 7 (46), pp.14563-14570. (10.1039/C9TC05643B)
Li, X. et al., 2019. Investigations of supported Au-Pd nanoparticles on synthesized CeO2 with different morphologies and application in solvent-free benzyl alcohol oxidation. Applied Surface Science , pp.144473. 144473. (10.1016/j.apsusc.2019.144473)
Li, X. et al., 2019. Solvent-free catalytic oxidation of benzyl alcohol over Au-Pd bimetal deposited on TiO2: comparison of Rutile, Brookite, and Anatase. Nanoscale Research Letters 14 (1), pp.-. 394. (10.1186/s11671-019-3211-8)
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 38 (12), pp.2523-2529. (10.1021/acs.organomet.9b00226)
MacIno, M. 2019. Tuning the activity of supported metal catalysts. PhD Thesis , Cardiff University.
Macino, M. et al. 2019. Tuning of catalytic sites in Pt/TiO2 catalysts for chemoselective hydrogenation of 3-nitrostyrene. Nature Catalysis (10.1038/s41929-019-0334-3)
Madura, F. et al. 2019. TCR-induced alteration of primary MHC peptide anchor residue. European Journal of Immunology 49 (7), pp.1052-1066. (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)
Mandal, S. et al. 2019. Photoactive ag(I)-based coordination polymer as a potential semiconductor for photocatalytic water splitting and environmental remediation: Experimental and theoretical approach. Journal of Physical Chemistry C 123 (39), pp.23940-23950. (10.1021/acs.jpcc.9b04957)
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)
Mannu, A. et al., 2019. Variation of the chemical composition of waste cooking oils upon bentonite filtration. Resources 8 (2) 108. (10.3390/resources8020108)
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)
McKeown, P. et al., 2019. Zinc complexes for PLA formation and chemical recycling: Towards a circular economy. ChemSusChem 12 (24), pp.5233-5238. (10.1002/cssc.201902755)
Mehdipour, H. et al., 2019. Dependence of electron transfer dynamics on the number of graphene layers in ?-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. Physical Chemistry Chemical Physics (10.1039/C9CP04100A)
Meier-Menches, S. M. et al. 2019. Comparative biological evaluation and G-quadruplex interaction studies of two new families of organometallic gold(I) complexes featuring N-heterocyclic carbene and alkynyl ligands. Journal of Inorganic Biochemistry , pp.-. 110844. (10.1016/j.jinorgbio.2019.110844)
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)
Mezoughi, A. 2019. The synthesis and evaluation of novel soluble lytic transglycosylase inhibitors. PhD Thesis , Cardiff University.
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)
Mills, E. M. et al. 2019. Applying switchable Cas9 variants to in vivo gene editing for therapeutic applications. Cell Biology and Toxicology (10.1007/s10565-019-09488-2)
Minova, I. B. et al., 2019. Elementary steps in the formation of hydrocarbons from surface methoxy groups in HZSM-5 seen by synchrotron infrared microspectroscopy. ACS Catalysis 9 (7), pp.6564-6570. (10.1021/acscatal.9b01820)
Mitchell, C. et al. 2019. Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide. New Journal of Chemistry 43 , pp.13985-13997. (10.1039/C9NJ02114K)
Mohamed, H. A. et al., 2019. Convenient synthesis of new heterocycles containing quinoxaline ring system. Letters in Organic Chemistry 16 (10.2174/1570178616666190311161505)
Mohamed, H. A. et al., 2019. Synthesis of novel heterocycles using 1,2,3‐triazole‐4‐carbohydrazides as precursors. Journal of Heterocyclic Chemistry (10.1002/jhet.3840)
Molt, R. W. , Pellegrini, E. and Jin, Y. 2019. A GAP-GTPase-GDP-Pi intermediate crystal structure analyzed by DFT shows GTP hydrolysis involves serial proton transfers. Chemistry - A European Journal 25 (36), pp.8484-8488. (10.1002/chem.201901627)
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)
Murage, A. et al., 2019. Gender appropriateness of field days in knowledge generation and adoption of push-pull technology in eastern Africa. East African Agricultural and Forestry Journal 83 (4), pp.289-306. (10.1080/00128325.2019.1644145)
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)
Nicolau, G. , Tarantino, G. and Hammond, C. 2019. Acceptorless alcohol dehydrogenation catalysed by Pd/C. ChemSusChem 12 (22), pp.4953-4961. (10.1002/cssc.201901313)
Nodling, A. R. et al. 2019. Using genetically incorporated unnatural amino acids to control protein functions in mammalian cells. Essays in Biochemistry 63 (2), pp.237-266. (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)
Nyathi, T. M. et al. 2019. Impact of nanoparticle-support interactions in Co3O4/Al2O3 catalysts for the preferential oxidation of carbon monoxide. ACS Catalysis 9 (8), pp.7166-7178. (10.1021/acscatal.9b00685)
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. 2019. From glucose to γ-valerolactone: development of novel catalytic methodologies. PhD Thesis , Cardiff University.
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)
Ouaray, Z. et al. 2019. Building better enzymes: molecular basis of improved non-natural nucleobase incorporation by an evolved DNA polymerase. Protein Science (10.1002/pro.3762)
Oubaha, H. et al., 2019. Photoactive boron-nitrogen-carbon hybrids: from azo-borazines to polymeric materials. Journal of Organic Chemistry 84 (14), pp.9101-9116. (10.1021/acs.joc.9b01046)
Ould, D. M. C. et al. 2019. Structure-property-reactivity studies on dithiaphospholes. Dalton Transactions 48 (45), pp.16922-16935. (10.1039/C9DT03577J)
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.
Parker, Q. , Bell, R. G. and de Leeuw, N. H. 2019. Structural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4. Molecular Simulation (10.1080/08927022.2019.1651931)
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)
Parmar, D. K. et al., 2019. Oxy-functionalization of olefins with neat and heterogenized binuclear V(IV)O and Fe(II) complexes: effect of steric hindrance on product selectivity and output in homogeneous and heterogeneous phase. Molecular Catalysis 474 110424. (10.1016/j.mcat.2019.110424)
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 48 (24)(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)
Pezzetta, C. , Bonifazi, D. and Davidson, R. W. M. 2019. Enantioselective synthesis of N-benzylic heterocycles: a nickel and photoredox dual catalysis approach. Organic Letters (10.1021/acs.orglett.9b03338)
Phelan, B. T. et al., 2019. Quantum coherence enhances electron transfer rates to two equivalent electron acceptors. Journal of the American Chemical Society 141 (31), pp.12236-12239. (10.1021/jacs.9b06166)
Phillips, K. 2019. Development of Luminescent iridium(III) and Rhenium(I) complexes for optoelectronic applications. PhD Thesis , Cardiff University.
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)
Pickett, J. A. et al. 2019. Removing constraints to sustainable food production: new ways to exploit secondary metabolism from companion planting and GM. Pest Management Science 75 (9), pp.2346-2352. (10.1002/ps.5508)
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)
Platts, J. A. and Baker, R. J. 2019. A computational investigation of orbital overlap versus energy degeneracy covalency in [UE2]2+ (E = O, S, Se, Te) complexes. Dalton Transactions (10.1039/C9DT04484A)
Polidano, K. , Williams, J. M. J. and Morrill, L. C. 2019. Iron-Catalyzed Borrowing Hydrogen β-C(sp3)-Methylation of Alcohols. ACS Catalysis 9 (9), pp.8575-8580. (10.1021/acscatal.9b02461)
Polyak, I. et al. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15 (7), pp.3929-3940. (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), pp.-. 41101. (10.1063/1.5086358)
Postica, V. et al., 2019. Tuning ZnO sensors reactivity towards volatile organic compounds via Ag doping and nanoparticle functionalisation. ACS Applied Materials & Interfaces 11 (34), pp.31452-31466. (10.1021/acsami.9b07275)
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)
Pudkon, W. et al., 2019. Microwave synthesis of ZnIn2S4/WS2 composites for photocatalytic hydrogen production and hexavalent chromium reduction. Catalysis Science and Technology 9 (20), pp.5698-5711. (10.1039/C9CY01553A)
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 21 (20), pp.10750-10750. (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. 2019. Design, synthesis and applications of novel hypervalent iodine reagents. PhD Thesis , Cardiff University.
Qurban, J. et al. 2019. Synthesis, characterisation, and reactivity of novel pseudocyclic hypervalent iodine reagents with heteroaryl carbonyl substituents. Chemical Communications 55 , pp.7998-8000. (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)
Richards, E. , Murphy, D. M. and Che, M. 2019. An EPR characterisation of stable and transient reactive oxygen species formed under radiative and non-radiative conditions. Research on Chemical Intermediates 45 (12), pp.5763-5779. (10.1007/s11164-019-04001-0)
Richards, N. 2019. The catalytic decomposition of nitrous oxide. PhD Thesis , Cardiff University.
Ritterskamp, N. 2019. An EPR and ENDOR investigation of a series of Cu(II) transition metal complexes. PhD Thesis , Cardiff University.
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)
Rondiya, S. et al. 2019. Interface structure and band alignment of CZTS/CdS heterojunction: An experimental and first-principles DFT investigation. Materials 12 (24) 4040. (10.3390/ma12244040)
Rossignon, A. and Bonifazi, D. 2019. O-Annulation leading to five-, six-, and seven-membered cyclic diaryl ethers involving C-H cleavage. Synthesis 51 (19), pp.3588-3599. (10.1055/s-0037-1611892)
Rucinska, E. M. 2019. Selective catalytic oxidation in the liquid phase by gold-palladium catalysts. PhD Thesis , Cardiff University.
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 Esquius, J. et al. 2019. Effect of base on the facile hydrothermal preparation of highly active IrOx oxygen evolution catalysts. ACS Applied Energy Materials , pp.-. (10.1021/acsaem.9b01642)
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)
Samorí, P. , Feng, X. and Bonifazi, D. 2019. π‐Conjugated molecules: from structure to function. ChemPlusChem 84 (9), pp.1177-1178. (10.1002/cplu.201900442)
Sampford, K. R. et al., 2019. Twisting the arm: structural constraints in bicyclic expanded-ring N-heterocyclic carbenes. Dalton Transactions , pp.-. (10.1039/C8DT04462G)
Sandu, G. et al., 2019. Kinked silicon nanowires: Superstructures by metal assisted chemical etching. Nano Letters , pp.-. (10.1021/acs.nanolett.9b02568)
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)
Santi, M. et al. 2019. Memory of chirality in flow electrochemistry: fast optimisation with DoE and online 2D-HPLC. Chemistry - A European Journal (10.1002/chem.201904711)
Santos Hernandez, A. et al. 2019. The direct synthesis of hydrogen peroxide over Au-Pd supported nanoparticles under ambient conditions. Industrial & Engineering Chemistry Research 58 (28), pp.12623-12631. (10.1021/acs.iecr.9b02211)
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. 2019. Preparation of mixed metal oxide catalysts for VOC total oxidation. PhD Thesis , Cardiff University.
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)
Shen, Y. et al., 2019. Promotion mechanisms of Au supported on TiO2 in thermal- and photocatalytic glycerol conversion. Journal of Physical Chemistry C 123 (32), pp.19734-19741. (10.1021/acs.jpcc.9b05475)
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, G. L. et al., 2019. Reversible coordinative binding and separation of sulfur dioxide in a robust metal-organic framework with open copper sites. Nature Materials (10.1038/s41563-019-0495-0)
Smith, K. , Hegazy, A. S. and El-Hiti, G. A. 2019. The use of polymeric sulfides as catalysts for the para-regioselective chlorination of phenol and 2-chlorophenol. Journal of Sulfur Chemistry 41 (1), pp.1-12. (10.1080/17415993.2019.1688815)
Smith, K. , Williams, D. and El-Hiti, G. A. 2019. Regioselective chlorination of phenols in the presence of tetrahydrothiopyran derivatives. Journal of Sulfur Chemistry 40 (5), pp.529-538. (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)
Stewart, J. A. et al. 2019. Tuning the thiolen: Al(III) and Fe(III) thiolen complexes for the isoselective ROP of rac-Lactide. Macromolecules 52 (15), pp.5977-5984. (10.1021/acs.macromol.9b01205)
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)
Tafreshi, S. S. , Moshfegh, A. Z. and De Leeuw, N. 2019. Mechanism of photocatalytic reduction of CO2 by Ag3PO4(111)/g-C3N4 nanocomposite: A first principles study. Journal of Physical Chemistry C 123 (36), pp.22191-22201. (10.1021/acs.jpcc.9b04493)
Thaore, V. B. et al., 2019. Sustainable production of glucaric acid from corn stover via glucose oxidation: an assessment of homogeneous and heterogeneous catalytic oxidation production routes. Chemical Engineering Research and Design (10.1016/j.cherd.2019.10.042)
Tierney, G. F. et al., 2019. Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization. Nanoscale Advances 1 (7), pp.2546-2552. (10.1039/C9NA00159J)
Tolosa, T. A. et al., 2019. Molasses grass induces direct and indirect defense responses in neighbouring maize plants. Journal of Chemical Ecology 45 (11-12), pp.982-992. (10.1007/s10886-019-01122-z)
Turner, M. , Mutter, S. and Platts, J. 2019. Molecular dynamics simulation on the effect of transition metal binding to the n-terminal fragment of amyloid-β. Journal of Biomolecular Structure and Dynamics 37 (17), pp.4590-4600. (10.1080/07391102.2018.1555490)
Turner, M. et al. 2019. Replica exchange molecular dynamics simulation of the coordination of Pt(ii)-Phenanthroline to amyloid-β†. RSC Advances 9 (60), pp.35089-35097. (10.1039/C9RA04637B)
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)
Ungerer, M. et al. 2019. Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections. Journal of Physical Chemistry C 123 (45), pp.27465-27476. (10.1021/acs.jpcc.9b06136)
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 16 (7), pp.3199-3207. (10.1021/acs.molpharmaceut.9b00393)
Venezia, B. et al., 2019. Slurry loop tubular membrane reactor for the catalysed aerobic oxidation of benzyl alcohol. Chemical Engineering Journal 378 122250. (10.1016/j.cej.2019.122250)
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)
Waldron, C. et al., 2019. Three step synthesis of benzylacetone and 4-(4-methoxyphenyl)butan-2-one in flow using micropacked bed reactors. Chemical Engineering Journal 377 119976. (10.1016/j.cej.2018.09.137)
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 AuIII complexes for cysteine arylation in zinc finger protein domains: towards controlled reductive elimination. Chemistry - A European Journal 25 (32), pp.7628-7634. (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.-. (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. Borane-catalyzed heterocycle synthesis. Trends in Chemistry 1 (6), pp.625-626. (10.1016/j.trechm.2019.06.011)
Willcox, D. and Melen, R. L. 2019. Illuminating Lewis acidity strength. Chem 5 (6), pp.1362-1363. (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. Highly luminescent metallacages featuring bispyridyl ligands functionalised with BODIPY for imaging in cancer cells. Journal of Inorganic Biochemistry 199 110781. (10.1016/j.jinorgbio.2019.110781)
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)
Woods, B. 2019. Supramolecular Pd2L4 self-assembled coordination metallacages for use as drug delivery system for the anti-cancer drug cisplatin. PhD Thesis , Cardiff University.
Wragg, D. 2019. Novel computational methods for biomechanistic and metallodrug discovery. PhD Thesis , Cardiff University.
Wragg, D. et al. 2019. Unveiling the mechanisms of aquaglyceroporin-3 water and glycerol permeation by metadynamics. Chemistry - A European Journal 25 (37), pp.8713-8718. (10.1002/chem.201902121)
Wu, L. et al., 2019. Unraveling the role of lithium in enhancing the hydrogen evolution activity of MoS2: Intercalation versus adsorption. ACS Energy Letters 4 (7), pp.1733-1740. (10.1021/acsenergylett.9b00945)
Wu, L. et al., 2019. The origin of high activity of amorphous MoS2 in the hydrogen evolution reaction. ChemSusChem 12 (19), pp.4383-4389. (10.1002/cssc.201901811)
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)
Ye, G. et al., 2019. Cage-confinement of gas-phase ferrocene in zeolitic imidazolate frameworks to synthesize high-loading and atomically dispersed Fe?N codoped carbon for efficient oxygen reduction reaction. Journal of Materials Chemistry A 7 (27), pp.16508-16515. (10.1039/C9TA04954A)
Yong, Y. et al., 2019. Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study. Journal of Molecular Liquids 289 111153. (10.1016/j.molliq.2019.111153)
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 55 , pp.7760-7763. (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)
Zeinalipour-Yazdi, C. D. and Catlow, C. R. A. 2019. An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid. Physical Chemistry Chemical Physics 21 (40), pp.22331-22346. (10.1039/C9CP02968K)
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 , pp.-. 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.-. (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)
Zhu, W. et al. 2019. Author correction: High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity. Communications Biology 2 (1) 438. (10.1038/s42003-019-0690-1)
Zhu, W. et al. 2019. High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity. Communications Biology 2 (1) 345. (10.1038/s42003-019-0587-z)
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) 265501. (10.1088/1361-648X/ab111c)
Živkovic, 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)
Zivkovic, A. , Roldan Martinez, A. and de Leeuw, N. H. 2019. Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications. Physical Review Materials 3 (11) 115202. (10.1103/PhysRevMaterials.3.115202)

Publications

Recent publications

Publications archive

School of Chemistry

Contact us

Our location

Connect with us

Athena SWAN Award