![Andrew Logsdail BSc MRes FHEA MRSC CChem PhD](https://profiles-cardiff.imgix.net/attachments/8333?w=200&h=200&auto=format&crop=faces&fit=crop&q=90")
Dr Andrew Logsdail
(e/fe)
BSc MRes FHEA MRSC CChem PhD
- Ar gael fel goruchwyliwr ôl-raddedig
Timau a rolau for Andrew Logsdail
Darllenydd
Trosolwyg
Mae'r cyfrifiadur bwrdd gwaith wedi chwyldroi'r ffordd y mae gwyddoniaeth yn cael ei hymchwilio. Mae'n arferol bellach i berfformio efelychiadau cyfrifiadurol sy'n dilysu arsylwad neu ragdybiaeth arbrofol, ond yn fwy diddorol mae'n fwyfwy ymarferol gwneud rhagfynegiadau am sut y bydd systemau a deunyddiau cemegol yn ymddwyn cyn iddynt gael eu hystyried yn y labordy hyd yn oed.
Yn ein grŵp ymchwil, tamm@CCI, mae gennym ddiddordeb mewn harneisio cyfrifiaduron modern i wneud y mwyaf o effaith efelychiadau cyfrifiadurol rhagfynegol, gyda ffocws penodol ar briodweddau materol a chymwysiadau ynddynt tuag at catalysis. Gallwch glywed am rywfaint o'n hymchwil ar y gyfres podlediad "Ymchwil y Genhedlaeth Nesaf", a'r meysydd yr ydym yn arbenigo ein hymchwil ynddynt yw:
- datblygu modelau cyfrifiadurol i ragweld priodweddau cemegol moleciwlau a deunyddiau yn well
- cymhwyso modelau cyfrifiadurol i heriau cyfoes wrth ddatblygu deunyddiau newydd a chemeg catalytig
Rydym yn gweithio'n helaeth gyda chymunedau rhyngwladol, ym meysydd ymchwil gyfrifiadurol ac arbrofol. Ar hyn o bryd mae ein gwaith yn cael ei gefnogi gan ystod o gyrff cyllido'r llywodraeth a phartneriaid diwydiannol, gan gynnwys UKRI, EPSRC, bp, a Johnson Matthey.
Ar lefel unigol, rydw i hefyd yn angerddol am eiriolaeth dros gemeg a catalysis yn ein cymdeithas. Rwy'n cymryd rhan mewn gweithgareddau allgymorth, ac rwy'n ymwneud â gweithgareddau arwain o fewn y Gymdeithas Frenhinol Cemeg ac Undeb Rhyngwladol Cemeg Bur a Chymhwysol (gweler Bywgraffiad).
Cyhoeddiad
2026
- Pahar, S. et al., 2026. Synthesis and structure of Group 13 POCOP complexes. Inorganic Chemistry 65 (15), pp.8289-8300. (10.1021/acs.inorgchem.5c05278)
- Sullivan-Allsop, S. et al., 2026. Atomic-resolution imaging of gold species at organic liquid-solid interfaces. Science 392 (6793), pp.77-82. (10.1126/science.adw2469)
- Chaudhari, A. et al. 2026. Ab initio insights into support-induced sulfur resistance of Ni-based reforming catalysts. Catalysis Science & Technology 16 (4), pp.1457-1472. (10.1039/d5cy01279a)
- Stishenko, P. et al., 2026. Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions. The Journal of Chemical Physics 164 (6) 064123. (10.1063/5.0302234)
- Lawes, N. et al. 2026. The important role of alloy–oxide interfaces in controlling methanol formation in CO2 hydrogenation. ACS Catalysis 16 (3), pp.2209-2221. (10.1021/acscatal.5c06703)
- Kowalec, I. et al. 2026. Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts. Faraday Discussions (10.1039/D5FD00125K)
2025
- Chaudhari, A. , Agrawal, K. and Logsdail, A. J. 2025. Machine learning generalised DFT+ U projectors in a numerical atom-centred orbital framework. Digital Discovery 4 (12), pp.3701-3727. (10.1039/d5dd00292c)
- Chaudhari, A. , Logsdail, A. J. and Folli, A. 2025. Polymorph-induced reducibility and electron trapping energetics of Nb and W Dopants in TiO2. The Journal of Physical Chemistry C 129 (34), pp.15453-15461. (10.1021/acs.jpcc.5c04364)
- Bramley, G. , van Vuren, O. and Logsdail, A. J. 2025. A computational study of the formation of surface methoxy species in H-SSZ-13 and H-SAPO-34 frameworks. Physical Chemistry Chemical Physics 27 (24), pp.12996-13010. (10.1039/D5CP00256G)
2024
- Thomas, H. N. et al. 2024. First principles investigation of manganese catalyst structure and coordination in the p -xylene oxidation process. Catalysis Science & Technology 14 (19), pp.5634-5643. (10.1039/d4cy00284a)
- Stishenko, P. et al. 2024. Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. The Journal of Chemical Physics 161 (1) 012502. (10.1063/5.0209742)
- Bauer, S. et al., 2024. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6) 063301. (10.1088/1361-651x/ad4d0d)
- Lindley, M. et al., 2024. Tuning the size of TiO2-supported Co nanoparticle Fischer-Tropsch catalysts using Mn additions. ACS Catalysis 14 , pp.10648–10657. (10.1021/acscatal.4c02721)
- Huang, J. et al., 2024. Exfoliated polymeric carbon nitride nanosheets for photocatalytic applications. ACS Applied Nano Material 7 (7), pp.7442–7452. (10.1021/acsanm.4c00133)
- Huang, J. et al., 2024. Fundamental structural and electronic understanding of palladium catalysts on nitride and oxide supports. Angewandte Chemie International Edition (10.1002/anie.202400174)
- Zou, R. et al., 2024. Anchoring highly dispersed metal nanoparticles by strong electrostatic adsorption (SEA) on a dealuminated beta zeolite for catalysis. Catalysis Science & Technology 14 , pp.164-173. (10.1039/d3cy01334k)
2023
- Beynon, O. T. et al. 2023. Computational study of the solid-state incorporation of Sn(II) Acetate into Zeolite β. Journal of Physical Chemistry C 127 (38), pp.19072-19087. (10.1021/acs.jpcc.3c02679)
- Beynon, O. et al., 2023. Evaluating the role of anharmonic vibrations in zeolite β materials. Journal of Physical Chemistry C 127 (32), pp.16030-16040. (10.1021/acs.jpcc.3c02863)
- Chaudhuri, S. , Logsdail, A. J. and Maurer, R. J. 2023. Stability of single gold atoms on defective and doped diamond surfaces. Journal of Physical Chemistry C 127 (32), pp.16187-16203. (10.1021/acs.jpcc.3c03900)
- Mayer, A. J. et al., 2023. Direct monitoring of the potassium charge carrier in Prussian blue cathodes using potassium K-edge X-ray absorption spectroscopy †. Journal of Materials Chemistry A: materials for energy and sustainability 11 , pp.19900-19913. (10.1039/d3ta02631k)
- Kabalan, L. et al. 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35 (40) 405402. (10.1088/1361-648x/ace01a)
- Guan, J. et al., 2023. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) 20220234. (10.1098/rsta.2022.0234)
- Stishenko, P. V. et al. 2023. Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. The Journal of Open Source Software 8 (85) 5186. (10.21105/joss.05186)
- Lu, Y. et al., 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics (10.1039/d3cp00648d)
- Bramley, G. A. et al. 2023. The application of QM/MM simulations in heterogeneous catalysis. Physical Chemistry Chemical Physics 25 (9), pp.6562-6585. (10.1039/d2cp04537k)
2022
- Navar, R. et al. 2022. Tracking the solid-state incorporation of Sn into the framework of dealuminated zeolite beta, and consequences for catalyst design. Journal of Materials Chemistry A: materials for energy and sustainability 2022 (10), pp.22025-22041. (10.1039/D2TA03837D)
- Lawes, N. et al. 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.. Faraday Discussions (10.1039/D2FD00119E)
- Smalley, C. et al. 2022. A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine. Chemical Science 13 (18), pp.5277-5288. (10.1039/D1SC06467C)
- Bowker, M. et al. 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12 (9), pp.5371-5379. (10.1021/acscatal.2c00552)
- Kowalec, I. et al. 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24 (16), pp.9360-9373. (10.1039/D2CP01019D)
- Crawley, J. W. M. et al. 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122 (6), pp.6795-6849. (10.1021/acs.chemrev.1c00493)
- Agrawal, K. et al. 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6 , pp.197-208. (10.1016/j.cattod.2021.04.011)
- Agrawal, K. et al. 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12 (3), pp.843-854. (10.1039/D1CY01273H)
- Keal, T. et al., 2022. Materials and molecular modelling at the Exascale. Computing in Science and Engineering 24 (1), pp.36-45. (10.1109/MCSE.2022.3141328)
- Chaudhuri, S. et al., 2022. Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials 3 (1) 6. (10.1038/s43246-022-00228-4)
- Smalley, C. J. H. et al. 2022. Solid-state structural properties of alloxazine determined from powder XRD data in conjunction with DFT-D calculations and solid-state NMR spectroscopy: unraveling the tautomeric identity and pathways for tautomeric interconversion. Crystal Growth and Design 22 (1), pp.524-534. (10.1021/acs.cgd.1c01114)
2021
- Omojola, T. et al., 2021. A quantitative multiscale perspective on primary olefin formation from methanol. Physical Chemistry Chemical Physics 23 (38), pp.21437-21469. (10.1039/D1CP02551A)
- Nastase, S. A. F. , Logsdail, A. J. and Catlow, C. R. A. 2021. QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Physical Chemistry Chemical Physics 23 (32), pp.17634-17644. (10.1039/D1CP02535J)
- Kabalan, L. et al. 2021. A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics 23 (27), pp.14649-14661. (10.1039/D1CP01602D)
- Sainna, M. et al., 2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229 , pp.108-130. (10.1039/D0FD00005A)
- Nastase, S. A. F. , Catlow, C. R. A. and Logsdail, A. J. 2021. QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y. Physical Chemistry Chemical Physics 23 (3), pp.2088-2096. (10.1039/D0CP05392A)
- Sarma, P. J. et al., 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23 (1), pp.204-210. (10.1039/D0CP04472E)
2020
- Yan, Y. et al. 2020. Polymorphism in a multicomponent crystal system of trimesic acid and t-butylamine. Crystal Growth and Design 20 (9), pp.5736-5744. (10.1021/acs.cgd.0c00163)
- Matam, S. K. et al. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26), pp.6805-6814. (10.1039/D0SC01924K)
- O'Malley, A. J. et al. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp.235-255. (10.1039/C6FD00010J)
- Aprà, E. et al., 2020. NWChem: Past, present, and future. Journal of Chemical Physics 152 (18) 184102. (10.1063/5.0004997)
- Meenakshisundaram, S. et al. 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120 (8), pp.3890-3938. (10.1021/acs.chemrev.9b00662)
- Nastase, S. A. F. et al. 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10 , pp.8904-8915. (10.1021/acscatal.0c01454)
2019
- Al Rahal, O. et al. 2019. Polymorphism of L-tryptophan. Angewandte Chemie International Edition 58 (52), pp.18788-18792. (10.1002/anie.201908247)
- 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)
- 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)
- 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.-. 013025. (10.1088/1367-2630/aaf751)
2018
- Lu, Y. et al., 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15 (2), pp.1317-1328. (10.1021/acs.jctc.8b01036)
- Logsdail, A. J. et al. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123 (13), pp.8133-8144. (10.1021/acs.jpcc.8b07846)
- Arrigo, R. , Logsdail, A. J. and Torrente-Murciano, L. 2018. Highlights from faraday discussion on designing nanoparticle systems for catalysis, London, UK, May 2018. Chemical Communications 54 (68), pp.9385-9393. (10.1039/C8CC90324G)
- Buckeridge, J. et al., 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5), pp.-. 054604. (10.1103/PhysRevMaterials.2.054604)
- Catlow, C. R. A. and Logsdail, A. 2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91 32. (10.1140/epjb/e2017-80280-7)
- Logsdail, A. J. , Paz-Borbon, L. O. and Downing, C. A. 2018. DFT-Computed trends in the properties of bimetallic precious-metal nanoparticles with Core@shell segregation. Journal of Physical Chemistry C 122 (10), pp.5721-5730. (10.1021/acs.jpcc.7b10614)
2017
- Logsdail, A. J. et al. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690 , pp.47-53. (10.1016/j.cplett.2017.10.027)
2016
- Gould, A. L. et al., 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7 (21), pp.4414-4419. (10.1021/acs.jpclett.6b02181)
- Logsdail, A. et al. 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18 (41), pp.28648-28660. (10.1039/C6CP04622C)
2015
- Gould, A. L. et al., 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119 (41), pp.23767-23773. (10.1021/acs.jpcc.5b07324)
- Gould, A. L. , Logsdail, A. and Catlow, C. R. 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119 (41), pp.23685-23697. (10.1021/acs.jpcc.5b03577)
- Rogers, S. M. et al., 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5 (7), pp.4377-4384. (10.1021/acscatal.5b00754)
- Buckeridge, J. et al., 2015. Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27 (11), pp.3844-3851. (10.1021/acs.chemmater.5b00230)
- Mora-Fonz, D. et al., 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119 (21), pp.11598-11611. (10.1021/acs.jpcc.5b01331)
- Logsdail, A. et al. 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642 , pp.58-65. (10.1016/j.susc.2015.06.012)
2014
- Sokol, A. A. et al., 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21098-21105. (10.1039/C4CP01900H)
- Logsdail, A. , Scanlon, D. O. and Catlow, C. R. 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90 (15) 155106. (10.1103/PhysRevB.90.155106)
- Berger, D. et al., 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) 024105. (10.1063/1.4885816)
- Farrow, M. et al., 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2 (2), pp.248-263. (10.3390/inorganics2020248)
- Su, R. et al. 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8 (4), pp.3490-3497. (10.1021/nn500963m)
- Catlow, C. R. et al. 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21049-21061. (10.1039/C4CP00753K)
2013
- Logsdail, A. , Johnston, R. L. and Akola, J. 2013. Improving the adsorption of Au atoms and nanoparticles on graphite via Li intercalation. Journal of Physical Chemistry C 117 (44), pp.22683-22695. (10.1021/jp405670v)
- Fennell, J. et al., 2013. A selective blocking method To control the overgrowth of Pt on Au Nanorods. Journal of the American Chemical Society 135 (17), pp.6554-6561. (10.1021/ja4003475)
- Logsdail, A. , Li, Z. Y. and Johnston, R. L. 2013. Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs. Physical Chemistry Chemical Physics 15 (21), pp.8392-8400. (10.1039/c3cp50978h)
2012
- Logsdail, A. and Johnston, R. L. 2012. Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters. RSC Advances 2 (13), pp.5863-5869. (10.1039/c2ra20309j)
- Logsdail, A. , Li, Z. Y. and Johnston, R. L. 2012. Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images. Journal of Computational Chemistry 33 (4), pp.391-400. (10.1002/jcc.21976)
- Chantry, R. L. et al., 2012. Overgrowth of rhodium on gold nanorods. Journal of Physical Chemistry C 116 (18), pp.10312-10317. (10.1021/jp212432g)
- Heiles, S. et al., 2012. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys. Nanoscale 4 (4), pp.1109-1115. (10.1039/C1NR11053E)
- Logsdail, A. and Johnston, R. L. 2012. Predicting the Optical Properties of Core-Shell and Janus Segregated Au-M Nanoparticles (M = Ag, Pd). Journal of Physical Chemistry C 116 (44), pp.23616-23628. (10.1021/jp306000u)
2011
- Logsdail, A. and Akola, J. 2011. Interaction of Au16Nanocluster with defects in supporting graphite: A density-functional study. Journal of Physical Chemistry C 115 (31), pp.15240. (10.1021/jp203274a)
2010
- Logsdail, A. et al. 2010. Theoretical and Experimental Studies of the Optical Properties of Conjoined Gold-Palladium Nanospheres. Journal of Physical Chemistry C 114 (49), pp.21247-21251. (10.1021/jp108486a)
2009
- Logsdail, A. , Paz-Borbón, L. O. and Johnston, R. L. 2009. Structures and Stabilities of Platinum-Gold Nanoclusters. Journal of Computational and Theoretical Nanoscience 6 (4), pp.857-866. (10.1166/jctn.2009.1118)
Erthyglau
- Pahar, S. et al., 2026. Synthesis and structure of Group 13 POCOP complexes. Inorganic Chemistry 65 (15), pp.8289-8300. (10.1021/acs.inorgchem.5c05278)
- Sullivan-Allsop, S. et al., 2026. Atomic-resolution imaging of gold species at organic liquid-solid interfaces. Science 392 (6793), pp.77-82. (10.1126/science.adw2469)
- Chaudhari, A. et al. 2026. Ab initio insights into support-induced sulfur resistance of Ni-based reforming catalysts. Catalysis Science & Technology 16 (4), pp.1457-1472. (10.1039/d5cy01279a)
- Stishenko, P. et al., 2026. Practical integration of machine learning into ab initio calculations and workflows: Accelerating the SCF cycle via density matrix predictions. The Journal of Chemical Physics 164 (6) 064123. (10.1063/5.0302234)
- Lawes, N. et al. 2026. The important role of alloy–oxide interfaces in controlling methanol formation in CO2 hydrogenation. ACS Catalysis 16 (3), pp.2209-2221. (10.1021/acscatal.5c06703)
- Kowalec, I. et al. 2026. Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts. Faraday Discussions (10.1039/D5FD00125K)
- Chaudhari, A. , Agrawal, K. and Logsdail, A. J. 2025. Machine learning generalised DFT+ U projectors in a numerical atom-centred orbital framework. Digital Discovery 4 (12), pp.3701-3727. (10.1039/d5dd00292c)
- Chaudhari, A. , Logsdail, A. J. and Folli, A. 2025. Polymorph-induced reducibility and electron trapping energetics of Nb and W Dopants in TiO2. The Journal of Physical Chemistry C 129 (34), pp.15453-15461. (10.1021/acs.jpcc.5c04364)
- Bramley, G. , van Vuren, O. and Logsdail, A. J. 2025. A computational study of the formation of surface methoxy species in H-SSZ-13 and H-SAPO-34 frameworks. Physical Chemistry Chemical Physics 27 (24), pp.12996-13010. (10.1039/D5CP00256G)
- Thomas, H. N. et al. 2024. First principles investigation of manganese catalyst structure and coordination in the p -xylene oxidation process. Catalysis Science & Technology 14 (19), pp.5634-5643. (10.1039/d4cy00284a)
- Stishenko, P. et al. 2024. Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. The Journal of Chemical Physics 161 (1) 012502. (10.1063/5.0209742)
- Bauer, S. et al., 2024. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6) 063301. (10.1088/1361-651x/ad4d0d)
- Lindley, M. et al., 2024. Tuning the size of TiO2-supported Co nanoparticle Fischer-Tropsch catalysts using Mn additions. ACS Catalysis 14 , pp.10648–10657. (10.1021/acscatal.4c02721)
- Huang, J. et al., 2024. Exfoliated polymeric carbon nitride nanosheets for photocatalytic applications. ACS Applied Nano Material 7 (7), pp.7442–7452. (10.1021/acsanm.4c00133)
- Huang, J. et al., 2024. Fundamental structural and electronic understanding of palladium catalysts on nitride and oxide supports. Angewandte Chemie International Edition (10.1002/anie.202400174)
- Zou, R. et al., 2024. Anchoring highly dispersed metal nanoparticles by strong electrostatic adsorption (SEA) on a dealuminated beta zeolite for catalysis. Catalysis Science & Technology 14 , pp.164-173. (10.1039/d3cy01334k)
- Beynon, O. T. et al. 2023. Computational study of the solid-state incorporation of Sn(II) Acetate into Zeolite β. Journal of Physical Chemistry C 127 (38), pp.19072-19087. (10.1021/acs.jpcc.3c02679)
- Beynon, O. et al., 2023. Evaluating the role of anharmonic vibrations in zeolite β materials. Journal of Physical Chemistry C 127 (32), pp.16030-16040. (10.1021/acs.jpcc.3c02863)
- Chaudhuri, S. , Logsdail, A. J. and Maurer, R. J. 2023. Stability of single gold atoms on defective and doped diamond surfaces. Journal of Physical Chemistry C 127 (32), pp.16187-16203. (10.1021/acs.jpcc.3c03900)
- Mayer, A. J. et al., 2023. Direct monitoring of the potassium charge carrier in Prussian blue cathodes using potassium K-edge X-ray absorption spectroscopy †. Journal of Materials Chemistry A: materials for energy and sustainability 11 , pp.19900-19913. (10.1039/d3ta02631k)
- Kabalan, L. et al. 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35 (40) 405402. (10.1088/1361-648x/ace01a)
- Guan, J. et al., 2023. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) 20220234. (10.1098/rsta.2022.0234)
- Stishenko, P. V. et al. 2023. Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. The Journal of Open Source Software 8 (85) 5186. (10.21105/joss.05186)
- Lu, Y. et al., 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics (10.1039/d3cp00648d)
- Bramley, G. A. et al. 2023. The application of QM/MM simulations in heterogeneous catalysis. Physical Chemistry Chemical Physics 25 (9), pp.6562-6585. (10.1039/d2cp04537k)
- Navar, R. et al. 2022. Tracking the solid-state incorporation of Sn into the framework of dealuminated zeolite beta, and consequences for catalyst design. Journal of Materials Chemistry A: materials for energy and sustainability 2022 (10), pp.22025-22041. (10.1039/D2TA03837D)
- Lawes, N. et al. 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.. Faraday Discussions (10.1039/D2FD00119E)
- Smalley, C. et al. 2022. A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine. Chemical Science 13 (18), pp.5277-5288. (10.1039/D1SC06467C)
- Bowker, M. et al. 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12 (9), pp.5371-5379. (10.1021/acscatal.2c00552)
- Kowalec, I. et al. 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24 (16), pp.9360-9373. (10.1039/D2CP01019D)
- Crawley, J. W. M. et al. 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122 (6), pp.6795-6849. (10.1021/acs.chemrev.1c00493)
- Agrawal, K. et al. 2022. Dehydrogenation and dehydration of formic acid over orthorhombic molybdenum carbide. Catalysis Today 384-6 , pp.197-208. (10.1016/j.cattod.2021.04.011)
- Agrawal, K. et al. 2022. Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study. Catalysis Science & Technology 12 (3), pp.843-854. (10.1039/D1CY01273H)
- Keal, T. et al., 2022. Materials and molecular modelling at the Exascale. Computing in Science and Engineering 24 (1), pp.36-45. (10.1109/MCSE.2022.3141328)
- Chaudhuri, S. et al., 2022. Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials 3 (1) 6. (10.1038/s43246-022-00228-4)
- Smalley, C. J. H. et al. 2022. Solid-state structural properties of alloxazine determined from powder XRD data in conjunction with DFT-D calculations and solid-state NMR spectroscopy: unraveling the tautomeric identity and pathways for tautomeric interconversion. Crystal Growth and Design 22 (1), pp.524-534. (10.1021/acs.cgd.1c01114)
- Omojola, T. et al., 2021. A quantitative multiscale perspective on primary olefin formation from methanol. Physical Chemistry Chemical Physics 23 (38), pp.21437-21469. (10.1039/D1CP02551A)
- Nastase, S. A. F. , Logsdail, A. J. and Catlow, C. R. A. 2021. QM/MM study of the reactivity of zeolite bound methoxy and carbene groups. Physical Chemistry Chemical Physics 23 (32), pp.17634-17644. (10.1039/D1CP02535J)
- Kabalan, L. et al. 2021. A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces. Physical Chemistry Chemical Physics 23 (27), pp.14649-14661. (10.1039/D1CP01602D)
- Sainna, M. et al., 2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229 , pp.108-130. (10.1039/D0FD00005A)
- Nastase, S. A. F. , Catlow, C. R. A. and Logsdail, A. J. 2021. QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y. Physical Chemistry Chemical Physics 23 (3), pp.2088-2096. (10.1039/D0CP05392A)
- Sarma, P. J. et al., 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23 (1), pp.204-210. (10.1039/D0CP04472E)
- Yan, Y. et al. 2020. Polymorphism in a multicomponent crystal system of trimesic acid and t-butylamine. Crystal Growth and Design 20 (9), pp.5736-5744. (10.1021/acs.cgd.0c00163)
- Matam, S. K. et al. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26), pp.6805-6814. (10.1039/D0SC01924K)
- O'Malley, A. J. et al. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp.235-255. (10.1039/C6FD00010J)
- Aprà, E. et al., 2020. NWChem: Past, present, and future. Journal of Chemical Physics 152 (18) 184102. (10.1063/5.0004997)
- Meenakshisundaram, S. et al. 2020. Role of the support in gold-containing nanoparticles as heterogeneous catalysts. Chemical Reviews 120 (8), pp.3890-3938. (10.1021/acs.chemrev.9b00662)
- Nastase, S. A. F. et al. 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10 , pp.8904-8915. (10.1021/acscatal.0c01454)
- Al Rahal, O. et al. 2019. Polymorphism of L-tryptophan. Angewandte Chemie International Edition 58 (52), pp.18788-18792. (10.1002/anie.201908247)
- 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)
- 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)
- 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.-. 013025. (10.1088/1367-2630/aaf751)
- Lu, Y. et al., 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15 (2), pp.1317-1328. (10.1021/acs.jctc.8b01036)
- Logsdail, A. J. et al. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123 (13), pp.8133-8144. (10.1021/acs.jpcc.8b07846)
- Arrigo, R. , Logsdail, A. J. and Torrente-Murciano, L. 2018. Highlights from faraday discussion on designing nanoparticle systems for catalysis, London, UK, May 2018. Chemical Communications 54 (68), pp.9385-9393. (10.1039/C8CC90324G)
- Buckeridge, J. et al., 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5), pp.-. 054604. (10.1103/PhysRevMaterials.2.054604)
- Catlow, C. R. A. and Logsdail, A. 2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91 32. (10.1140/epjb/e2017-80280-7)
- Logsdail, A. J. , Paz-Borbon, L. O. and Downing, C. A. 2018. DFT-Computed trends in the properties of bimetallic precious-metal nanoparticles with Core@shell segregation. Journal of Physical Chemistry C 122 (10), pp.5721-5730. (10.1021/acs.jpcc.7b10614)
- Logsdail, A. J. et al. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690 , pp.47-53. (10.1016/j.cplett.2017.10.027)
- Gould, A. L. et al., 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7 (21), pp.4414-4419. (10.1021/acs.jpclett.6b02181)
- Logsdail, A. et al. 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18 (41), pp.28648-28660. (10.1039/C6CP04622C)
- Gould, A. L. et al., 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119 (41), pp.23767-23773. (10.1021/acs.jpcc.5b07324)
- Gould, A. L. , Logsdail, A. and Catlow, C. R. 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119 (41), pp.23685-23697. (10.1021/acs.jpcc.5b03577)
- Rogers, S. M. et al., 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5 (7), pp.4377-4384. (10.1021/acscatal.5b00754)
- Buckeridge, J. et al., 2015. Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27 (11), pp.3844-3851. (10.1021/acs.chemmater.5b00230)
- Mora-Fonz, D. et al., 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119 (21), pp.11598-11611. (10.1021/acs.jpcc.5b01331)
- Logsdail, A. et al. 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642 , pp.58-65. (10.1016/j.susc.2015.06.012)
- Sokol, A. A. et al., 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21098-21105. (10.1039/C4CP01900H)
- Logsdail, A. , Scanlon, D. O. and Catlow, C. R. 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90 (15) 155106. (10.1103/PhysRevB.90.155106)
- Berger, D. et al., 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) 024105. (10.1063/1.4885816)
- Farrow, M. et al., 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2 (2), pp.248-263. (10.3390/inorganics2020248)
- Su, R. et al. 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8 (4), pp.3490-3497. (10.1021/nn500963m)
- Catlow, C. R. et al. 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21049-21061. (10.1039/C4CP00753K)
- Logsdail, A. , Johnston, R. L. and Akola, J. 2013. Improving the adsorption of Au atoms and nanoparticles on graphite via Li intercalation. Journal of Physical Chemistry C 117 (44), pp.22683-22695. (10.1021/jp405670v)
- Fennell, J. et al., 2013. A selective blocking method To control the overgrowth of Pt on Au Nanorods. Journal of the American Chemical Society 135 (17), pp.6554-6561. (10.1021/ja4003475)
- Logsdail, A. , Li, Z. Y. and Johnston, R. L. 2013. Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs. Physical Chemistry Chemical Physics 15 (21), pp.8392-8400. (10.1039/c3cp50978h)
- Logsdail, A. and Johnston, R. L. 2012. Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters. RSC Advances 2 (13), pp.5863-5869. (10.1039/c2ra20309j)
- Logsdail, A. , Li, Z. Y. and Johnston, R. L. 2012. Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images. Journal of Computational Chemistry 33 (4), pp.391-400. (10.1002/jcc.21976)
- Chantry, R. L. et al., 2012. Overgrowth of rhodium on gold nanorods. Journal of Physical Chemistry C 116 (18), pp.10312-10317. (10.1021/jp212432g)
- Heiles, S. et al., 2012. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys. Nanoscale 4 (4), pp.1109-1115. (10.1039/C1NR11053E)
- Logsdail, A. and Johnston, R. L. 2012. Predicting the Optical Properties of Core-Shell and Janus Segregated Au-M Nanoparticles (M = Ag, Pd). Journal of Physical Chemistry C 116 (44), pp.23616-23628. (10.1021/jp306000u)
- Logsdail, A. and Akola, J. 2011. Interaction of Au16Nanocluster with defects in supporting graphite: A density-functional study. Journal of Physical Chemistry C 115 (31), pp.15240. (10.1021/jp203274a)
- Logsdail, A. et al. 2010. Theoretical and Experimental Studies of the Optical Properties of Conjoined Gold-Palladium Nanospheres. Journal of Physical Chemistry C 114 (49), pp.21247-21251. (10.1021/jp108486a)
- Logsdail, A. , Paz-Borbón, L. O. and Johnston, R. L. 2009. Structures and Stabilities of Platinum-Gold Nanoclusters. Journal of Computational and Theoretical Nanoscience 6 (4), pp.857-866. (10.1166/jctn.2009.1118)
Ymchwil
Mae fy ymchwil yn canolbwyntio ar fodelu cyfrifiadurol deunyddiau catalytig, ac mae wedi'i rannu'n ddwy thema ategol o ddatblygu meddalwedd ac efelychu deunyddiau cemegol. Mae fy ngrŵp ymchwil wedi'i ymgorffori yn Sefydliad Catalysis Caerdydd, sydd wedi caniatáu datblygu meddalwedd ac ymchwilio cemegol i ategu ymchwiliadau parhaus i systemau catalytig homogenaidd a heterogenaidd. Mae catalysis gyfrifiadurol yn faes sy'n tyfu'n gyflym a chyffrous oherwydd y posibilrwydd o brofi a thiwnio systemau adweithiol ar y cyfrifiadur cyn ymchwilio'n drwyadl i'r labordy; mewn cydweithrediad â phartneriaid yn y CCI, rhai gweithgareddau ymchwil enghreifftiol:
- adweithedd nanoronynnau aml-elfen ar gyfer e.e. synthesis H2O2 a lleihau CO2 ;
- cemeg catalytig a diffyg TiO2;
- strwythur a chymhwysiad zeolites ar gyfer trawsnewid MTH a biomas;
- uwchraddio ethanol i butanol gan ddefnyddio catalyddion homogenaidd sy'n seiliedig ar Ru.
Mae ein gwaith i ddatblygu modelau cyfrifiadurol o'r radd flaenaf yn cael ei wireddu drwy'r pecyn meddalwedd hybrid quantwm / moleciwlaidd mecanyddol (QM / MM) "ChemShell", a phecynnau cyflenwol eraill fel y pecynnau meddalwedd QM "FHI-aims" a "NWChem". Mae set sgiliau eang yn bodoli yn ein grŵp ym maes datblygu meddalwedd, yn benodol cyfieithu theori gemegol i weithredu cyfrifiadurol cyfochrog. Mae'r dull QM/MM yn cynnig cyfleoedd cyffrous nad ydynt yn hygyrch gyda dulliau prif ffrwd, megis defnyddio theori lefel uchel neu fodelu systemau a godir yn electronig. Mae fy ndefnyddiau o QM/MM yn canolbwyntio ar ddeall priodweddau cemegol deunyddiau catalytig a/neu gymorth catalydd; Yn gynyddol mae hyn bellach hefyd yn ystyried systemau homogenaidd yn ogystal â heterogenaidd.
I gael rhagor o wybodaeth am brosiectau penodol sydd ar gael gyda Dr Andrew Logsdail darllenwch adran Catalysis a gwyddoniaeth ryngwyneb ein themâu prosiect ymchwil.
Addysgu
- Blwyddyn 1/2: Tiwtorialau Corfforol
- Blwyddyn 3/4: Prosiectau Blwyddyn Olaf
- Blwyddyn 4 : Deunyddiau Modern
Rwyf hefyd yn diwtor personol i ~15 o fyfyrwyr israddedig.
Bywgraffiad
- 2008 – 2012 PhD, Cemeg, Prifysgol Birmingham, UK
- 2006 – 2008 MRes, Deunyddiau a Nanocemeg, Prifysgol Birmingham, UK
- 2003 – 2006 BSc, Gwyddorau Naturiol (2:1 gydag anrhydedd), Prifysgol Birmingham, UK
Aelodaethau proffesiynol
- 2019 – Cymrodoriaeth yr Awdurdod Addysg Uwch
- 2015 – Cemegydd Siartredig, Cymdeithas Frenhinol Cemeg
- 2006 – Aelod, Cymdeithas Frenhinol Cemeg
Safleoedd academaidd blaenorol
- 2024 – Darllenydd mewn Cemeg Catalytig a Chyfrifiannol, Prifysgol Caerdydd, UK
- 2022 – 2024 Uwch Ddarlithydd mewn Cemeg Catalytig a Chyfrifiannol, Prifysgol Caerdydd, UK
- 2020 – Cymrawd Arweinwyr y Dyfodol UKRI
- 2019 – 2022 Darlithydd mewn Cemeg Catalytig a Chyfrifiannol, Prifysgol Caerdydd, UK
- 2016 – 2019 Cymrawd Ymchwil y Brifysgol, Ysgol Cemeg, Prifysgol Caerdydd, UK
- 2014 – 2016 Ramsay Research Fellow, Adran Cemeg, Coleg Prifysgol Llundain, UK
- 2012 – 2014 Cydymaith Ymchwil Ôl-ddoethurol, Adran Cemeg, Coleg Prifysgol Llundain, UK
Pwyllgorau ac adolygu
- 2025 – Aelod, Panel Penderfyniadau Bwrsariaeth Ymchwil Israddedig RSC
- 2024 – Aelod Teitl, Adran II IUPAC (Cemeg Anorganig)
- 2024 – Cynrychiolydd Adran II, Pwyllgor Sefydlog CPCDS IUPAC
- 2023 – Aelod, Bwrdd Llywio, Peirianneg Deunyddiau Mandyllog ar Raddfa Lluosog (Grant Rhwydwaith EPSRC)
- 2023 – Aelod, Cyngor RSC Faraday
- 2022 – Aelod, Gweithgor Enwebu Gwobr Cyngor Faraday RSC
- Cadeirydd 2021 – 2024, Grŵp Llywio Rhanbarthol RSC Cymru
- 2021 – 2024 Aelod, Pwyllgor Rhwydweithiau Aelodau RSC
- 2022 – 2023 Cynrychiolydd Cenedlaethol, Is-adran II IUPAC (Cemeg Anorganig)
- 2021 – 2022 Aelod, Bwrdd Cynghori Rhwydwaith Datblygu FLF
- 2020 – 2024 Aelod, Prosiect Cyfrifiadurol Cydweithredol 5 y Pwyllgor Gwaith (Grant Rhwydwaith EPSRC)
- 2019 – 2026 Aelod, Pwyllgor Adran Leol RSC De-ddwyrain Cymru
- Cynrychiolydd Academaidd 2018 – 2024, Grŵp Llywio Rhanbarthol RSC Cymru
- 2016 – 2018 Cynrychiolydd Cyfnod Penodol, Grŵp Cemeg Cyflwr Solet RSC
Meysydd goruchwyliaeth
Mae gennym dîm ymchwil deinamig a chyffrous, ac rydym bob amser yn croesawu ymchwilwyr newydd ym maes cemeg gyfrifiadurol a chatalytig. Mae meysydd ymchwil y mae gennym ddiddordeb mewn goruchwylio prosiectau ynddynt yn cynnwys:
- Datblygu dulliau ar gyfer efelychu proses ar arwynebau deunyddiau ac yn ystod catalysis
- Prosesau cemegol sy'n berthnasol i gyflawni sero net, a chefnogi'r economi gylchol
- Dylunio deunyddiau pwrpasol gydag eiddo sy'n addas ar gyfer ceisiadau'r 21ain ganrif
- Integreiddio prosesau sy'n cael eu gyrru gan ddata i'r protocolau darganfod cyfrifiadurol, cyflymu darganfod catalydd
Rydym yn croesawu cyswllt gan ddarpar fyfyrwyr ac ymchwilwyr i drafod syniadau a chyfleoedd ymchwil.
Goruchwyliaeth gyfredol
Contact Details
[email protected]
+44 29225 10162
Y Ganolfan Ymchwil Drosiadol, Llawr 3, Ystafell 3.15, Heol Maindy, Cathays, Caerdydd, CF24 4HQ
+44 29225 10162
Y Ganolfan Ymchwil Drosiadol, Llawr 3, Ystafell 3.15, Heol Maindy, Cathays, Caerdydd, CF24 4HQ
Themâu ymchwil
Arbenigeddau
- Cemeg gyfrifiadurol
- Catalysis homogenaidd
- Deunyddiau anorganig
- Nanomaterials
- catalysis heterogenaidd