Dr Andrew Logsdail

(e/fe)

BSc MRes FHEA MRSC CChem PhD

2024

• Thomas, H. N., Wass, D. F., Offiler, C. A., Whiston, K. and Logsdail, A. J. 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., McSloy, A., Onat, B., Hourahine, B., Maurer, R. J., Kermode, J. R. and Logsdail, A. 2024. Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. The Journal of Chemical Physics 161(1), article number: 12502. (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), article number: 63301. (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., Owens, A., Tarantino, G., Hammond, C. and Logsdail, A. J. 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)
• 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)
• Beynon, O., Owens, A., Carbogno, C. and Logsdail, A. J. 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)
• 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., Kowalec, I., Rigamonti, S., Troppenz, M., Draxl, C., Catlow, C. R. and Logsdail, A. J. 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35(40), article number: 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), article number: 20220234. (10.1098/rsta.2022.0234)
• Stishenko, P. V., Keal, T. W., Woodley, S. M., Blum, V., Hourahine, B., Maurer, R. J. and Logsdail, A. J. 2023. Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. The Journal of Open Source Software 8(85), article number: 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., Beynon, O. T., Stishenko, P. V. and Logsdail, A. J. 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., Kabalan, L., Catlow, C. R. A. and Logsdail, A. J. 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., Roldan, A., Kishore, N. and Logsdail, A. J. 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., Roldan, A., Kishore, N. and Logsdail, A. J. 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., Hall, S. J., Klein, B. P., Walker, M., Logsdail, A. J., Macpherson, J. V. and Maurer, R. J. 2022. Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces. Communications Materials 3(1), article number: 6. (10.1038/s43246-022-00228-4)
• Smalley, C. J. H., Logsdail, A. J., Hughes, C. E., Iuga, D., Young, M. T. and Harris, K. D. M. 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., Logsdail, A. J., van Veen, A. C. and Nastase, S. A. F. 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., Kowalec, I., Catlow, C. R. A. and Logsdail, A. J. 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., Dowerah, D., Gour, N. K., Logsdail, A. J., Catlow, C. R. A. and Deka, R. 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., Kariuki, B. M., Hughes, C. E., Logsdail, A. J. and Harris, K. D. M. 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., Nastase, S. A. F., Logsdail, A. J. and Catlow, C. R. A. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11(26), pp. 6805-6814. (10.1039/D0SC01924K)
• O'Malley, A. J., Logsdail, A. J., Sokol, A. . A. and Catlow, C. R. A. 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), article number: 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., Cnudde, P., Vanduyfhuys, L., De Wispelaere, K., Van Speybroeck, V., Catlow, C. R. A. and Logsdail, A. J. 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., Hughes, C. E., Williams, P. A., Logsdail, A. J., Diskin-Posner, Y. and Harris, K. D. M. 2019. Polymorphism of L-tryptophan. Angewandte Chemie International Edition 58(52), pp. 18788-18792. (10.1002/anie.201908247)
• Sarma, P. . J., Dey Baruah, S., Logsdail, A. and Deka, R. C. 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., O'Malley, A. J., Catlow, C. . R. A. and Logsdail, A. J. 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., Logsdail, A., Ren, X., Levchenko, S. V., Ghiringhelli, L. M. and Scheffler, M. 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. -., article number: 13025. (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., Downing, C. A., Keal, T. W., Sherwood, P., Sokol, A. A. and Catlow, C. R. A. 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. -., article number: 54604. (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, article number: 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., Downing, C. A., Catlow, C. R. A. and Sokol, A. A. 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., Rossi, K., Catlow, C. R. A., Baletto, F. and Logsdail, A. J. 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., Downing, C. A., Keal, T. W., Sherwood, P., Sokol, A. A. and Catlow, C. R. 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

• Logsdail, A., Mora-Fonz, D., Scanlon, D. O. and Catlow, C. R. 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)
• 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)
• Gould, A. L., Kadkhodazadeh, S., Wagner, J. B., Catlow, C. R., Logsdail, A. and Di Vece, M. 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)
• 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., Buckeridge, J., Logsdail, A., Scanlon, D. O., Sokol, A. A., Woodley, S. and Catlow, C. R. 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)

2014

• Sokol, A. A., Farrow, M. R., Buckeridge, J., Logsdail, A., Catlow, C., Scanlon, O. and Woodley, S. M. 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), article number: 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), article number: 24105. (10.1063/1.4885816)
• Farrow, M., Buckeridge, J., Catlow, C. R., Logsdail, A., Scanlon, D., Sokol, A. and Woodley, S. 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., Gould, A., Heard, C. and Logsdail, A. 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., He, D., Tanyi, A. M., Logsdail, A., Johnston, R. L., Li, Z. Y. and Horswell, S. L. 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. 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 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)
• Chantry, R. L., Siriwatcharapiboon, W., Horswell, S. L., Logsdail, A., Johnston, R. L. and Li, Z. Y. 2012. Overgrowth of rhodium on gold nanorods. Journal of Physical Chemistry C 116(18), pp. 10312-10317. (10.1021/jp212432g)
• 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)
• Heiles, S., Logsdail, A., Schäfer, R. and Johnston, R. L. 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)

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., Cookson, N. J., Horswell, S. L., Wang, Z. W., Li, Z. Y. and Johnston, R. L. 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)