![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
(he/him)
BSc MRes FHEA MRSC CChem PhD
- Available for postgraduate supervision
Teams and roles for Andrew Logsdail
Reader in Catalytic and Computational Chemistry
Co-Director, Cardiff Catalysis Institute
Overview
| Interested in joining our group for a research project? Please see the Supervision tab for information on opportunities for undergraduate, postgraduate and placement students. |
In tamm@CCI, we develop and apply computational methods to understand, predict and design molecules and materials for catalytic applications. By combining advances in atomistic simulation with close integration to experimental research, we seek to accelerate the discovery of new catalytic materials and processes. Our work is centred around:
- developing computational methodologies to predict the properties and behaviour of molecules and materials;
- applying atomistic simulation to contemporary challenges in catalysis and materials chemistry.
You can hear about some of our research on the "Next Generation Research" podcast series.
We collaborate extensively with researchers and organisations worldwide, spanning both computational and experimental science. Our research is supported by government funding bodies and industrial partners, including UKRI, EPSRC, bp and Johnson Matthey. We also help shape the wider computational materials science community through leadership activities, including contributions to the FHI-aims software project and MS1P e.V..
| Interested in collaborating with our group? We welcome enquiries from industrial and academic partners seeking collaborative research and innovation opportunities. |
Beyond my research, I am passionate about advocating for chemistry and catalysis within society. I contribute to outreach, leadership and community-building initiatives through the Royal Society of Chemistry and the International Union of Pure and Applied Chemistry (see Biography).
Publication
2026
- Kowalec, I. et al. 2026. Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts. Faraday Discussions 267 , pp.363-385. (10.1039/D5FD00125K)
- 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)
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)
Articles
- Kowalec, I. et al. 2026. Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts. Faraday Discussions 267 , pp.363-385. (10.1039/D5FD00125K)
- 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)
- 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)
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- 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)
Research
My research focuses on the development and application of computational methods to understand, predict and design molecules and materials for catalytic applications. The group's activities span two complementary themes: the development of atomistic simulation methodologies and software, and their application to challenges in catalysis and materials chemistry.
As part of the Cardiff Catalysis Institute, we work closely with experimental researchers to investigate catalytic systems across both homogeneous and heterogeneous catalysis.
A major strength of the group lies in the development of advanced computational methodologies. We contribute to leading software projects including ChemShell and FHI-aims, and have particular expertise in multiscale electronic structure theory and hybrid quantum-mechanical/molecular-mechanical (QM/MM) approaches. Increasingly, our research is exploring how emerging quantum computing technologies can be integrated within multiscale modelling frameworks for chemical simulation.
Current and recent application areas include multi-element nanoparticle catalysts for H₂O₂ synthesis and CO₂ reduction, catalytic materials for Fischer-Tropsch chemistry, defect chemistry in oxide materials, and zeolite-catalysed transformations. Through these studies, we seek to establish fundamental structure-property relationships that support the discovery, optimisation and deployment of catalytic materials and processes.
Teaching
I contribute to teaching across all years of the undergraduate and postgraduate Chemistry programme, including:
- Year 1/2: Physical Chemistry Tutorials and Laboratories
- Year 3/4: Final Year Research Projects
- Year 4: Modern Materials
I am also a Personal Tutor to approximately 15 undergraduate students.
Biography
- 2008 – 2012 PhD, Chemistry, University of Birmingham, UK
- 2006 – 2008 MRes, Materials and Nanochemistry, University of Birmingham, UK
- 2003 – 2006 BSc, Natural Sciences (2:1 with honours), University of Birmingham, UK
Professional memberships
- 2019 – Fellowship of the Higher Education Authority
- 2015 – Chartered Chemist, Royal Society of Chemistry
- 2006 – Member, Royal Society of Chemistry
Academic positions
- 2024 – Reader in Catalytic and Computational Chemistry, Cardiff University, UK
- 2022 – 2024 Senior Lecturer in Catalytic and Computational Chemistry, Cardiff University, UK
- 2020 – UKRI Future Leaders Fellow
- 2019 – 2022 Lecturer in Catalytic and Computational Chemistry, Cardiff University, UK
- 2016 – 2019 University Research Fellow, School of Chemistry, Cardiff University, UK
- 2014 – 2016 Ramsay Research Fellow, Department of Chemistry, University College London, UK
- 2012 – 2014 Postdoctoral Research Associate, Department of Chemistry, University College London, UK
Committees and reviewing
- 2025 – Member, RSC Undergraduate Research Bursary Decision Panel
- 2024 – Titular Member, IUPAC Division II (Inorganic Chemistry)
- 2024 – Division II Representative, IUPAC CPCDS Standing Committee
- 2023 – Member, Steering Board, Engineering Porous Materials at Multiple Scales (EPSRC Network Grant)
- 2023 – Member, RSC Faraday Council
- 2022 – Member, RSC Faraday Council Prize Nomination Working Group
- 2021 – 2024 Chair, RSC Wales Regional Steering Group
- 2021 – 2024 Member, RSC Member Networks Committee
- 2022 – 2023 National Representative, IUPAC Division II (Inorganic Chemistry)
- 2021 – 2022 Member, FLF Development Network Advisory Board
- 2020 – 2024 Member, Executive Committee Collaborative Computational Project 5 (EPSRC Network Grant)
- 2019 – 2026 Member, RSC South East Wales Local Section Committee
- 2018 – 2024 Academic Representative, RSC Wales Regional Steering Group
- 2016 – 2018 Fixed-term Representative, RSC Solid State Chemistry Group
Supervisions
We welcome enquiries from students and researchers interested in computational chemistry, materials modelling and catalysis. Our projects combine fundamental method development with applications-driven research, working closely with experimental partners to address challenges in catalysis and materials chemistry.
Current supervision interests include:
- developing next-generation computational methods for molecular and materials simulation;
- understanding catalytic processes at surfaces and within complex materials;
- designing catalysts and materials for sustainable chemical technologies;
- applying artificial intelligence and data-driven approaches to catalyst discovery;
- exploring emerging quantum-computing approaches for chemical simulation.
Opportunities may be available across a range of levels and durations, including undergraduate and Master's projects, PhD studies, visiting researcher placements and fellowship applications, subject to project availability and funding.
We particularly welcome enquiries from students interested in international research placements and exchanges, including opportunities through schemes such as Erasmus+.
Self-funded students, visiting researchers and fellowship applicants are encouraged to get in touch to discuss potential opportunities within the group. Potential PhD and postdoctoral opportunities are dependent on funding availability and the alignment of research interests, and are advertised on the tamm@CCI webpage.
Information on potential funding sources for PhD students can be found here, and information on fellowship opportunities can be found here. These lists are not exhaustive, and prospective applicants are welcome to get in touch to discuss individual circumstances and project ideas.
Current supervision
Past projects
Dr Oscar van Vuren: "Developing heuristics and workflows for qm/mm simulations of ionic materials"
Dr Amit Chaudhari: "Physics-informed machine learning for modelling defect-driven catalytic phenomena"
Dr Harry Thomas: "Modelling approaches to p-Xylene catalysis"
Dr Jack Warren: "Boron-nitride doped polycyclic aromatic hydrocarbon co-crystals for 2-D molecular recognition"
Dr Andres Richards: "Ethanol upgrading catalysis for advanced biofuels"
Dr Igor Kowalec: "Surfaces of Pd-based alloys as catalysts for CO2 activation and hydrogenation to methanol"
Dr Owain Beynon: “Astudiaeth Gyfrifiadurol O Strwythur A Sefydlogrwydd Defnyddiau Mandyllog Anorganig”
Dr Stefan Nastase: "Computational study on the early stages of the Methanol to Hydrocarbons process"
Dr Anna Gould: "Properties of bimetallic AuAg nanoparticles for H2 production"
Contact Details
[email protected]
+44 29225 10162
Translational Research Hub, Floor 3, Room 3.15, Maindy Road, Cathays, Cardiff, CF24 4HQ
Main Building, Park Place, Cardiff, CF10 3AT
+44 29225 10162
Translational Research Hub, Floor 3, Room 3.15, Maindy Road, Cathays, Cardiff, CF24 4HQ
Main Building, Park Place, Cardiff, CF10 3AT
Research themes
Specialisms
- Computational chemistry
- Homogeneous catalysis
- Inorganic materials
- Nanomaterials
- Heterogeneous Catalysis