2021 publications
- Abagale, S. A. et al., 2021. Field validation of senesced banana leaf extracts for trapping banana weevils on smallholder banana/plantain farms. Journal of Applied Entomology 145 (1-2), pp.26-35. (10.1111/jen.12838)
- Abdulridha, S. et al., 2021. A comparative study on mesoporous Y zeolites prepared by hard-templating and post-synthetic treatment methods. Applied Catalysis A: General 612 117986. (10.1016/j.apcata.2020.117986)
- Abdulridha, S. et al., 2021. An efficient microwave-assisted chelation (MWAC) post-synthetic modification method to produce hierarchical Y zeolites. Microporous and Mesoporous Materials 311 110715. (10.1016/j.micromeso.2020.110715)
- Adesina, A. S. , Luk, L. Y. P. and Allemann, R. K. 2021. Cryo‐kinetics reveal dynamic effects on the chemistry of human dihydrofolate reductase. ChemBioChem 22 (14), pp.2410-2414. (10.1002/cbic.202100017)
- Agarwal, N. et al. 2021. The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study. Catalysis Today 381 , pp.76-85. (10.1016/j.cattod.2020.09.001)
- Aggett, K. et al. 2021. The influence of precursor on the preparation of CeO2 catalysts for the total oxidation of the volatile organic compound propane. Catalysts 11 (12) 1461. (10.3390/catal11121461)
- Agrawal, K. and Kishore, N. 2021. Computational study on adsorption characteristics of phenol and guaiacol over single and multiple nitrogen-doped graphene. ChemistrySelect 6 (30), pp.7682-7690. (10.1002/slct.202102060)
- Aikman, B. 2021. Metal-based molecules for biomedical applications: investigation of their biological activities in cancer cells. PhD Thesis , Cardiff University.
- Al Fayez, S. 2021. The catalytic applications of titanium complexes in epoxide/anhydride ring opening copolymerization and umpolung cross-coupling reactions. PhD Thesis , Cardiff University.
- Al Rahal, O. et al. 2021. Structure determination of multicomponent crystalline phases of (S)-Ibuprofen and l-Proline from powder x-ray diffraction data, augmented by complementary experimental and computational techniques. Crystal Growth and Design 21 (4), pp.2498-2507. (10.1021/acs.cgd.1c00160)
- Aladeemy, S. A. et al., 2021. Structure and electrochemical activity of nickel aluminium fluoride nanosheets during urea electro-oxidation in an alkaline solution. RSC Advances 11 (5), pp.3190-3201. (10.1039/D0RA10814F)
- Alam, S. F. et al., 2021. Synthesis of SAPO-34 nanoplates with high Si/Al ratio and improved acid site density. Nanomaterials 11 (12) 3198. (10.3390/nano11123198)
- Alharbi, H. 2021. Design and synthesis of novel chiral iodine (III) reagents for
enantioselective synthesis. PhD Thesis , Cardiff University.
- Alharbi, H. et al. 2021. C−N axial chiral hypervalent iodine reagents: catalytic stereoselective α‐oxytosylation of ketones. Chemistry - A European Journal 27 (13), pp.4317-4321. (10.1002/chem.202005253)
- Allen, L. et al., 2021. Tuning the structure of cerium phosphate nanorods. CrystEngComm 23 (46), pp.8215-8225. (10.1039/D1CE01151K)
- Alsaeedi, H. 2021. Exploring naphthalimide derivatives as sensitisers for
genosensors. PhD Thesis , Cardiff University.
- Alshammari, N. and Platts, J. A. 2021. Can ionic effects induce α-sheet conformation of Peptides?. Chemical Physics Letters 784 139095. (10.1016/j.cplett.2021.139095)
- Alshammari, N. et al. 2021. Forcefield evaluation and accelerated molecular dynamics simulation of Zn(II) binding to N-terminus of amyloid-β. Computational Biology and Chemistry 93 107540. (10.1016/j.compbiolchem.2021.107540)
- Amri, N. 2021. Electroorganic synthesis enabled by an automated flow platform. PhD Thesis , Cardiff University.
- Amri, N. and Wirth, T. 2021. Flow electrosynthesis of sulfoxides, sulfones, and sulfoximines without supporting electrolytes. Journal of Organic Chemistry 86 (22), pp.15961-15972. (10.1021/acs.joc.1c00860)
- Amri, N. and Wirth, T. 2021. Recent advances in the electrochemical synthesis of organosulfur compounds. Chemical Record 21 (9), pp.2526-2537. (10.1002/tcr.202100064)
- Asghar, A. et al., 2021. Efficient electrochemical synthesis of a manganese-based metal-organic framework for H2 and CO2 uptake. Green Chemistry 23 , pp.1220-1227. (10.1039/D0GC03292A)
- Ashritha, M. et al., 2021. Experimental and computational studies of sonochemical assisted anchoring of carbon quantum dots on reduced graphene oxide sheets towards the photocatalytic activity. Applied Surface Science 545 148962. (10.1016/j.apsusc.2021.148962)
- Ayan, D. , Richards, E. and Melen, R. 2021. Frustrated radical pairs: insights from EPR spectroscopy. Angewandte Chemie International Edition 60 (1), pp.53-65. (10.1002/anie.202010633)
- Baashen, M. A. et al., 2021. The crystal structure of 1-phenyl-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindolin-2-yl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide-dimethylformamide (1/1) C22H10Br4N4O3S. Zeitschrift für Kristallographie - New Crystal Structures 236 (2), pp.431-433. (10.1515/ncrs-2020-0607)
- Baashen, M. A. et al., 2021. The crystal structure of 4-(4-bromophenyl)-2-(3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole, C24H16Br2FN3S. Zeitschrift für Kristallographie - New Crystal Structures 236 (2), pp.425-427. (10.1515/ncrs-2020-0605)
- Bade, B. R. et al., 2021. Investigations of the structural, optoelectronic and band alignment properties of Cu2ZnSnS4 prepared by hot-injection method towards low-cost photovoltaic applications. Journal of Alloys and Compounds 854 157093. (10.1016/j.jallcom.2020.157093)
- Bailey, L. 2021. Chemical vapour impregnation as a synthesis technique for propane total oxidation catalysts. PhD Thesis , Cardiff University.
- Baragau, I. et al., 2021. Continuous hydrothermal flow synthesis of S-functionalised carbon quantum dots for enhanced oil recovery. Chemical Engineering Journal 405 126631. (10.1016/j.cej.2020.126631)
- Baragau, I. et al., 2021. Efficient continuous hydrothermal flow synthesis of carbon quantum dots from a targeted biomass precursor for on-off metal ions nanosensing. ACS Sustainable Chemistry and Engineering 9 (6), pp.2559–2569. (10.1021/acssuschemeng.0c08594)
- Barlocco, I. et al., 2021. Enhancing activity, selectivity and stability of palladium catalysts in formic acid decomposition: Effect of support functionalization. Catalysis Today 382 , pp.61-70. (10.1016/j.cattod.2021.07.005)
- Barlocco, I. et al. 2021. Synthesis of palladium-rhodium bimetallic nanoparticles for formic acid dehydrogenation. Journal of Energy Chemistry 52 , pp.301-309. (10.1016/j.jechem.2020.04.031)
- Bartley, J. K. et al. 2021. A career in catalysis: Graham J. Hutchings. ACS Catalysis 11 (10), pp.5916-5933. (10.1021/acscatal.1c00569)
- Basak, S. et al. 2021. Electron deficient borane-mediated hydride abstraction in amines: stoichiometric and catalytic processes. Chemical Society Reviews 50 (6), pp.3721-3737. (10.1039/D0CS00531B)
- Battisti, T. 2021. From light-induced processes in solution toward solid/liquid and liquid/liquid interfaces: the use of peri-xanthenoxanthene derivatives as photoactive compounds. PhD Thesis , Cardiff University.
- Baumann, P. 2021. Mechanistic and structural study of GAP-catalysed hydrolase activity in small G proteins. PhD Thesis , Cardiff University.
- Beevers, C. 2021. Advanced molecular modelling techniques to determine structures and reaction mechanisms of catalytic processes at the atomic level. PhD Thesis , Cardiff University.
- Bezzu, C. G. et al. 2021. Ultrapermeable polymers of intrinsic microporosity (PIMs) containing spirocyclic units with fused triptycenes. Advanced Functional Materials 31 (37) 2104474. (10.1002/adfm.202104474)
- Bhaduri, D. et al. 2021. Pulsed laser polishing of selective laser melted aluminium alloy parts. Applied Surface Science 558 149887. (10.1016/j.apsusc.2021.149887)
- Bhattacharjee, A. et al., 2021. Genome-wide discovery of OsHOX24-binding sites and regulation of desiccation stress response in rice. Plant Molecular Biology 105 (1-2), pp.205-214. (10.1007/s11103-020-01078-9)
- Bhorde, A. et al., 2021. Structural, electronic, and optical properties of lead-free halide double perovskite Rb2AgBiI6: a combined experimental and DFT study. ES Materials & Manufacturing 12 , pp.43-52. (10.30919/esmm5f1042)
- Bonsignore, R. et al., 2021. C-C Cross-Couplings from a Cyclometalated Au(III) CN Complex: Mechanistic Insights and synthetic developments. Chemistry - A European Journal 27 (57), pp.14322-14334. (10.1002/chem.202102668)
- Botchway, C. H. et al., 2021. H-FER-Catalysed conversion of methanol to ethanol and dimethyl ether: a first-principles DFT study. South African Journal of Chemistry 71 (1), pp.30-35. (10520/ejc-chem-v74-nse1-a6)
- Bowden, B. et al., 2021. Investigating the effects of surface adsorbates on gold and palladium deposition on carbon. Topics in Catalysis 64 , pp.1041-1051. (10.1007/s11244-021-01423-2)
- Branfoot, C. et al., 2021. Radical-initiated P,P-metathesis reactions of diphosphanes: evidence from experimental and computational studies. Dalton Transactions 50 (20), pp.7094-7104. (10.1039/D1DT01013A)
- Briggs, L. et al., 2021. Binding and separation of CO2, SO2 and C2H2 in homo- and hetero-metallic metal-organic framework materials. Journal of Materials Chemistry A 9 (11), pp.7190-7197. (10.1039/D1TA00687H)
- Caiti, M. 2021. Intensification of biomass upgrading processes catalysed by heterogeneous catalysts. PhD Thesis , Cardiff University.
- Campisi, D. et al., 2021. Interaction of aromatic molecules with forsterite: accuracy of the periodic DFT-D4 method. The Journal of Physical Chemistry A 125 (13), pp.2770-2781. (10.1021/acs.jpca.1c02326)
- Carden, J. 2021. Enabling technologies to access new materials using frustrated Lewis pairs. PhD Thesis , Cardiff University.
- Carter, J. et al. 2021. Direct and oxidative dehydrogenation of propane: From catalyst design to industrial application. Green Chemistry 23 (24), pp.9747-9799. (10.1039/D1GC03700E)
- Casini, A. and Thomas, S. R. 2021. The beauty of gold: knowledge of mechanisms leads to different applications of organogold compounds in medicine and catalysis. Chemistry Letters 50 (8), pp.1516-1522. (10.1246/cl.210238)
- Catlow, C. R. A. 2021. Concluding remarks: Reaction mechanisms in catalysis: perspectives and prospects. Faraday Discussions 229 , pp.502-513. (10.1039/D1FD00027F)
- Catlow, C. R. A. 2021. Operando structural science of functional materials. IUCrJ 8 (5), pp.703-704. (10.1107/S2052252521008393)
- Cerrato, E. et al. 2021. Ternary systems based on ZnO/CeO2/Cu2O for the degradation of phenol and carbamazepine. Journal of Alloys and Compounds 856 158167. (10.1016/j.jallcom.2020.158167)
- Chachvalvutikul, A. , Luangwanta, T. and Kaowphong, S. 2021. Double Z-scheme FeVO4/Bi4O5Br2/BiOBr ternary heterojunction photocatalyst for simultaneous photocatalytic removal of hexavalent chromium and rhodamine B. Journal of Colloid and Interface Science 603 , pp.738-757. (10.1016/j.jcis.2021.06.124)
- Chachvalvutikul, A. et al. 2021. Enhanced photocatalytic degradation of organic pollutants and hydrogen production by a visible light-responsive Bi2WO6/ZnIn2S4 heterojunction. Applied Surface Science 544 148885. (10.1016/j.apsusc.2020.148885)
- Chaffey, D. R. et al., 2021. Conversion of levulinic acid to levulinate ester biofuels by heterogeneous catalysts in the presence of acetals and ketals. Applied Catalysis B: Environmental 293 120219. (10.1016/j.apcatb.2021.120219)
- Chauhan, R. et al., 2021. Indium-doped ZnOas efficient photosensitive material for sunlight driven hydrogen generation and DSSC applications: integrated experimental and computational approach. Journal of Solid State Electrochemistry 25 (8-9), pp.2279-2292. (10.1007/s10008-021-04999-7)
- Chen, H. et al., 2021. Dry reforming of methane on bimetallic Pt–Ni@CeO2 catalyst: a in situ DRIFTS-MS mechanistic study. Catalysis Science & Technology 11 (15), pp.5260-5272. (10.1039/D1CY00382H)
- Cherevotan, A. et al., 2021. Operando generated ordered heterogeneous catalyst for the selective conversion of CO2 to methanol. ACS Energy Letters 6 (2), pp.509–516. (10.1021/acsenergylett.0c02614)
- Cherkasov, N. et al., 2021. Selectivity of the Lindlar catalyst in alkyne semi-hydrogenation: a direct liquid-phase adsorption study. Catalysis Science & Technology 11 (18), pp.6205-6216. (10.1039/D1CY01016F)
- Chikate, P. R. et al., 2021. Hierarchically interconnected ZnO nanowires for low-temperature-operated reducing gas sensors: experimental and DFT studies. New Journal of Chemistry 45 (3), pp.1404-1414. (10.1039/D0NJ05231K)
- Conway, M. 2021. Selective hydrogenation reactions in the synthesis of fragrances. PhD Thesis , Cardiff University.
- Cooper, A. 2021. Lowering the fuel requirement during active regeneration of soot. PhD Thesis , Cardiff University.
- Craco, L. , Carara, S. S. and Leoni, S. 2021. Interplay of electric field and disorder in Dirac liquid silicene. The European Physical Journal B 94 (2) 47. (10.1140/epjb/s10051-021-00055-5)
- Craco, L. , Carara, S. S. and Leoni, S. 2021. Landau-Fermi liquidness and s-wave superconducting properties of pressurized gray phosphorus. The European Physical Journal B 94 (5) 115. (10.1140/epjb/s10051-021-00121-y)
- Craco, L. and Leoni, S. 2021. Orbital-selective nature of the 3d electronic structure of the ThFeAsN superconductor. Physical Review B 103 (7) 075110. (10.1103/PhysRevB.103.075110)
- Craven, H. M. et al., 2021. Identifying and validating the presence of Guanine-Quadruplexes (G4) within the blood fluke parasite Schistosoma mansoni. PLoS Neglected Tropical Diseases 15 (2) e0008770. (10.1371/journal.pntd.0008770)
- Crombie, C. M. et al. 2021. The influence of reaction conditions on the oxidation of cyclohexane via the in-situ production of H2O2. Catalysis Letters 151 , pp.164-171. (10.1007/s10562-020-03281-1)
- Crombie, C. M. et al. 2021. The selective oxidation of cyclohexane via In-situ H2O2 production over supported Pd-based catalysts. Catalysis Letters 151 , pp.2762-2774. (10.1007/s10562-020-03511-6)
- Crombie, C. M. et al. 2021. Enhanced selective oxidation of benzyl alcohol via in situ H2O2 production over supported Pd-based catalysts. ACS Catalysis 11 , pp.2701–2714. (10.1021/acscatal.0c04586)
- Cross, R. W. , Rondiya, S. R. and Dzade, N. Y. 2021. First-principles DFT Insights into the adsorption of hydrazine on bimetallic β1-NiZn catalyst: implications for direct hydrazine fuel cells. Applied Surface Science 536 147648. (10.1016/j.apsusc.2020.147648)
- Cross, R. W. , Rondiya, S. R. and Dzade, N. Y. 2021. Theoretical Insights into the hydrogen evolution reaction on the Ni3N electrocatalyst. Catalysts 11 (6) 716. (10.3390/catal11060716)
- Dasgupta, A. et al. 2021. Tris(pentafluorophenyl)borane-catalyzed carbenium ion generation and autocatalytic pyrazole synthesis-a computational and experimental study. Angewandte Chemie International Edition 60 (46), pp.24395-24399. (10.1002/anie.202109744)
- Dasgupta, A. et al. 2021. Tris(pentafluorphenyl)boran-katalysierte Erzeugung von Carbenium-Ionen und autokatalytische Pyrazol-Synthese – eine theoretische und experimentelle Studie. Angewandte Chemie 133 (46), pp.24599-24604. (10.1002/ange.202109744)
- Dasgupta, A. and Melen, R. L. 2021. Shared success - s-block cooperativity toward triazoles. Chem Catalysis 1 (6), pp.1158-1160. (10.1016/j.checat.2021.10.020)
- Dasgupta, A. et al. 2021. Site-selective Csp3–Csp/Csp3–Csp2 cross-coupling reactions using frustrated Lewis pairs. Journal of the American Chemical Society 143 (11), pp.4451-4464. (10.1021/jacs.1c01622)
- Dasgupta, A. et al. 2021. Reactions promoted by hypervalent iodine reagents and boron Lewis acids. Organic and Biomolecular Chemistry 19 (22), pp.4852-4865. (10.1039/D1OB00740H)
- Davies, H. 2021. Investigation and utilisation of the promiscuity of the sesquiterpene synthase amorpha-4,11-diene synthase. PhD Thesis , Cardiff University.
- Davies, J. 2021. Controlling the Au/Iron oxide interface to optimise plasmonic resonance for magneto-optic diagnostics. PhD Thesis , Cardiff University.
- Dawson, S. R. et al. 2021. Sulfur promotion in Au/C catalyzed acetylene hydrochlorination. Small 17 (16) 2007221. (10.1002/smll.202007221)
- Dawson, W. M. et al., 2021. Structural resolution of switchable states of a de novo peptide assembly. Nature Communications 12 (1) 1530. (10.1038/s41467-021-21851-8)
- Dawson, W. M. et al., 2021. Coiled coils 9-to-5: rational de novo design of α-helical barrels with tunable oligomeric states. Chemical Science 12 (20), pp.6923-6928. (10.1039/D1SC00460C)
- de Bitencourt Rodrigues, H. et al., 2021. Sonoelectrochemistry: ultrasound-assisted organic electrosynthesis. ACS Sustainable Chemistry and Engineering 9 (29), pp.9590-9603. (10.1021/acssuschemeng.1c02989)
- Decarolis, D. et al. 2021. Spatial profiling of a Pd/Al2O3 catalyst during selective ammonia oxidation. ACS Catalysis 11 , pp.2141–2149. (10.1021/acscatal.0c05356)
- Delarmelina, M. et al. 2021. Role of sulfation of zirconia catalysts in vapor phase ketonization of acetic acid. Journal of Physical Chemistry C 125 (50), pp.27578-27595. (10.1021/acs.jpcc.1c06920)
- Deng, K. et al., 2021. Electrolyte/dye/TiO2 interfacial structures of dye-sensitized solar cells revealed by in situ neutron reflectometry with contrast matching. Langmuir 37 (5), pp.1970-1982. (10.1021/acs.langmuir.0c03508)
- Di Ilio, V. , Birkett, M. A. and Pickett, J. A. 2021. Effects of nicotine and tobacco-related products on the feeding behavior of the German cockroach (Blattodea: Blattellidae). Journal of Insect Science 21 (2) 3. (10.1093/jisesa/ieaa147)
- Di Santo, G. et al., 2021. Orbital mapping of semiconducting perylenes on Cu(111). Journal of Physical Chemistry C 125 (44), pp.24477-24486. (10.1021/acs.jpcc.1c05575)
- Díaz-Ortega, I. F. et al., 2021. Monitoring spin-crossover phenomena via Re(i) luminescence in hybrid Fe(ii) silica coated nanoparticles. Dalton Transactions 50 , pp.16176-16184. (10.1039/D1DT03334D)
- Diniz Lessa, M. et al., 2021. A DFT study on the mechanism for polymerization of δ-valerolactone initiated by N-heterocyclic carbene (NHC) catalysts. Molecular Catalysis 515 111896. (10.1016/j.mcat.2021.111896)
- Doan, H. V. et al., 2021. Improved photodegradation of anionic dyes using a complex graphitic carbon nitride and iron-based metal-organic framework material. Faraday Discussions 231 , pp.81-96. (10.1039/D1FD00010A)
- Du, W. et al., 2021. A multiscale X-ray tomography study of the cycled-induced degradation in magnesium-sulfur batteries. Small Methods 5 (5) 2001193. (10.1002/smtd.202001193)
- Dzade, N. Y. 2021. First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber. Scientific Reports 11 (1) 4755. (10.1038/s41598-021-84037-8)
- Dzade, N. Y. and de Leeuw, N. H. 2021. Activating the FeS (001) surface for CO2 adsorption and reduction through the formation of sulfur vacancies: a DFT-D3 study. Catalysts 11 (1) 127. (10.3390/catal11010127)
- Edwards, L. 2021. Innovative coatings for electrical steel. PhD Thesis , Cardiff University.
- Elgar, C. 2021. Red emitting iridium(III) and rhenium(I) complexes developed for photonic applications. PhD Thesis , Cardiff University.
- Elsherbini, M. et al. 2021. Sulfur-based chiral iodoarenes: an underexplored class of chiral hypervalent iodine reagents. Synthesis: Journal of Synthetic Organic Chemistry 55 , pp.307-314. (10.1055/a-1508-9593)
- Epifanovsky, E. et al., 2021. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics 155 (8) 084801. (10.1063/5.0055522)
- Escobar Steinvall, S. et al., 2021. Towards defect-free thin films of the earth-abundant absorber zinc phosphide by nanopatterning. Nanoscale Advances 3 (10.1039/D0NA00841A)
- Evangelista, T. C. S. et al., 2021. Influence of temperature for the azide displacement in benzodiazepine derivatives: Experimental and DFT study of competing SN1, SN2 and double SN2 reaction pathways. Tetrahedron Letters 68 152937. (10.1016/j.tetlet.2021.152937)
- Evans, K. J. et al. 2021. Rhodium Indenyl NHC and Fluorenyl-Tethered NHC Half-Sandwich Complexes: Synthesis, Structures and Applications in the Catalytic C−H Borylation of Arenes and Alkanes. Chemistry - A European Journal 27 (71), pp.17824-17833. (10.1002/chem.202102961)
- Evans, K. J. et al. 2021. One-step synthesis of heteroleptic rare-earth amide complexes featuring fluorenyl-tethered N-heterocyclic carbene ligands. Polyhedron 197 115021. (10.1016/j.poly.2021.115021)
- Exner, R. M. et al., 2021. Explorations into peptide nucleic acid contrast agents as emerging scaffolds for breakthrough solutions in medical imaging and diagnosis. ACS Omega 6 (43), pp.28455-28462. (10.1021/acsomega.1c03994)
- Fadeeva, A. I. et al., 2021. Melting of Fe-terephthalate layers on Cu(100) surface with randomly distributed point defects. Applied Surface Science 545 148989. (10.1016/j.apsusc.2021.148989)
- Fairley, N. et al., 2021. Systematic and collaborative approach to problem solving using X-ray photoelectron spectroscopy. Applied Surface Science Advances 5 100112. (10.1016/j.apsadv.2021.100112)
- Fang, H. et al., 2021. Stable and antisintering tungsten carbides with controllable active phase for selective cleavage of aryl ether C-O bonds. ACS Applied Materials and Interfaces 13 (7), pp.8274-8284. (10.1021/acsami.0c19599)
- Fang, L. et al., 2021. Highly selective Ru/HBEA catalyst for the direct amination of fatty alcohols with ammonia. Applied Catalysis B: Environmental 286 119942. (10.1016/j.apcatb.2021.119942)
- Farkas, B. 2021. Computational nano-materials and catalysis:
Modelling of structural and magnetic properties of
bare and ligand-protected cobalt nanoparticles. PhD Thesis , Cardiff University.
- Farkas, B. and de Leeuw, N. H. 2021. A perspective on modelling metallic magnetic nanoparticles in biomedicine: From monometals to nanoalloys and ligand-protected particles. Materials 14 (13) 3611. (10.3390/ma14133611)
- Farkas, B. and de Leeuw, N. H. 2021. Effect of coverage on the magnetic properties of -COOH, -SH, and -NH2 ligand-protected cobalt nanoparticles. Nanoscale 13 (27), pp.11844-11855. (10.1039/D1NR01081F)
- Farkaš, B. , Terranova, U. and de Leeuw, N. H. 2021. The mechanism underlying the functionalisation of cobalt nanoparticles by carboxylic acids: a first-principles computational study. Journal of Materials Chemistry B: Materials for biology and medicine 9 (24), pp.4915-4928. (10.1039/D0TB02928A)
- Fasano, F. et al. 2021. BN‐doped metal–organic frameworks: tailoring 2D and 3D porous architectures through molecular editing of borazines. Chemistry - A European Journal 27 (12), pp.4124-4133. (10.1002/chem.202004640)
- Faulkner, C. 2021. Investigating the molecular basis for anesthesia. PhD Thesis , Cardiff University.
- Faulkner, C. and de Leeuw, N. H. 2021. Predicting the membrane permeability of fentanyl and its analogues by molecular dynamics simulations. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry) 125 (30), pp.8443-8449. (10.1021/acs.jpcb.1c05438)
- Felemban, S. A. et al., 2021. Synthesis and gas permeation properties of tetraoxidethianthrene-based polymers of intrinsic microporosity. Journal of Materials Chemistry A 9 , pp.2840-2849. (10.1039/D0TA10134F)
- Fitzgerald, S. A. et al. 2021. Polysubstituted ligand framework for color tuning phosphorescent iridium(III) complexes. Inorganic Chemistry 60 (20), pp.15467-15484. (10.1021/acs.inorgchem.1c02121)
- Folli, A. et al. 2021. Probing the structure of copper(II)-casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR spectroscopy. Journal of Catalysis 394 , pp.220-227. (10.1016/j.jcat.2020.07.016)
- Fransson, T. et al., 2021. XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions. Journal of Chemical Theory and Computation 17 (3), pp.1618-1637. (10.1021/acs.jctc.0c01082)
- Freakley, S. J. et al. 2021. Methane oxidation to methanol in water. Accounts of Chemical Research 54 (11), pp.2614–2623. (10.1021/acs.accounts.1c00129)
- Galmés, M. À. et al., 2021. Combined theoretical and experimental study to unravel the differences in promiscuous amidase activity of two nonhomologous enzymes. ACS Catalysis 11 (14), pp.8635-8644. (10.1021/acscatal.1c02150)
- Gao, L. et al., 2021. Rational design of bifunctional hierarchical Pd/SAPO-5 for the synthesis of tetrahydrofuran derivatives from furfural. Journal of Catalysis 397 , pp.75-89. (10.1016/j.jcat.2021.03.003)
- Gao, Z. et al., 2021. Controlling radical intermediates in photocatalytic conversion of low-carbon-number alcohols. ACS Sustainable Chemistry and Engineering 9 (18), pp.6188–6202. (10.1021/acssuschemeng.1c01066)
- Gazis, T. 2021. Triarylboranes in azo and carbene chemistry. PhD Thesis , Cardiff University.
- Gazis, T. A. et al. 2021. Triarylboranes in the activation of azo-containing compounds. In: Encyclopedia of Inorganic and Bioinorganic Chemistry. Wiley(10.1002/9781119951438.eibc2780)
- Ge, M. et al., 2021. Octahedral Trifluoromagnesate, an anomalous metal fluoride species, stabilizes the transition state in a biological motor. ACS Catalysis 11 , pp.2769–2773. (10.1021/acscatal.0c04500)
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