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  1. Automated Assembly Modeling of Metal–Organic Polyhedra

    Article • European Journal of Inorganic Chemistry, September 2025, Wiley

    Dr Jethro Akroyd

  2. Beyond connected digital twins – Can digital twins really deliver sustainable cities?

    Article • Sustainable Cities and Society, September 2025, Elsevier

    Dr Jethro Akroyd

  3. Transforming building retrofits: Linking energy, equity, and health insights from The World Avatar

    Article • Advances in Applied Energy, September 2025, Elsevier

    Dr Jethro Akroyd

  4. An analysis of renewable energy resources and options for the energy transition in Chile

    Article • Applied Energy, March 2025, Elsevier

    Dr Jethro Akroyd

  5. Impact of heat pumps and future energy prices on regional inequalities

    Article • Advances in Applied Energy, March 2025, Elsevier

    Dr Jethro Akroyd

  6. Small-scale pyrometallurgical plant for recycling spent lead acid batteries: CFD analysis of a submerged lance furnace, environmental and economic assessment, and multiobjective optimization

    Article • Journal of Cleaner Production, January 2025, Elsevier

    Dr Jethro Akroyd

  7. Extraction of chemical synthesis information using the World Avatar

    Article • Digital Discovery, January 2025, Royal Society of Chemistry

    Dr Jethro Akroyd

  8. Natural language access point to digital metal–organic polyhedra chemistry in The World Avatar

    Article • Data-Centric Engineering, January 2025, Cambridge University Press

    Dr Jethro Akroyd

  9. twa: The World Avatar Python package for dynamic knowledge graphs and its application in reticular chemistry

    Article • Digital Discovery, January 2025, Royal Society of Chemistry

    Dr Jethro Akroyd

  10. A nuclear future? Small Modular Reactors in a carbon tax-driven transition to clean energy

    Article • Applied Energy, June 2024, Elsevier

    Dr Jethro Akroyd

  11. Leveraging Text-to-Text Pretrained Language Models for Question Answering in Chemistry

    Article • ACS Omega, March 2024, American Chemical Society (ACS)

    Dr Jethro Akroyd

  12. A derived information framework for a dynamic knowledge graph and its application to smart cities

    Article • Future Generation Computer Systems, March 2024, Elsevier

    Dr Jethro Akroyd

  13. Cross-domain flood risk assessment for smart cities using dynamic knowledge graphs

    Article • Sustainable Cities and Society, February 2024, Elsevier

    Dr Jethro Akroyd

  14. A dynamic knowledge graph approach to distributed self-driving laboratories

    Article • Nature Communications, January 2024, Springer Science + Business Media

    Dr Jethro Akroyd

  15. Question-answering system for combustion kinetics

    Article • Proceedings of the Combustion Institute, January 2024, Elsevier

    Dr Jethro Akroyd

  16. Semantic agent framework for automated flood assessment using dynamic knowledge graphs

    Article • Data-Centric Engineering, January 2024, Cambridge University Press

    Dr Jethro Akroyd

  17. Chemical Species Ontology for Data Integration and Knowledge Discovery

    Article • Journal of Chemical Information and Modeling, October 2023, American Chemical Society (ACS)

    Dr Jethro Akroyd

  18. British imbalance market paradox: Variable renewable energy penetration in energy markets

    Article • Renewable and Sustainable Energy Reviews, October 2023, Elsevier

    Dr Jethro Akroyd

  19. Marie and BERT─A Knowledge Graph Embedding Based Question Answering System for Chemistry

    Article • ACS Omega, August 2023, American Chemical Society (ACS)

    Dr Jethro Akroyd

  20. Investigation on the Effect of Charge Injection from Non-Thermal Plasma on Soot Formation in Laminar Coflow Diffusion Flame

    Article • Combustion Science and Technology, May 2023, Taylor & Francis

    Dr Jethro Akroyd

  21. OntoPESScan: An Ontology for Potential Energy Surface Scans

    Article • ACS Omega, January 2023, American Chemical Society (ACS)

    Dr Jethro Akroyd

  22. British wind farm ESS attachments: curtailment reduction vs. price arbitrage

    Article • Energy & Environmental Science, January 2023, Royal Society of Chemistry

    Dr Jethro Akroyd

  23. Modelling a detailed kinetic mechanism for electrocatalytic reduction of CO2

    Article • Proceedings of the Combustion Institute, January 2023, Elsevier

    Dr Jethro Akroyd

  24. The conundrum in smart city governance: Interoperability and compatibility in an ever-growing ecosystem of digital twins

    Article • Data & Policy, January 2023, Cambridge University Press

    Dr Jethro Akroyd

  25. Knowledge Engineering in Chemistry: From Expert Systems to Agents of Creation

    Article • Accounts of Chemical Research, December 2022, American Chemical Society (ACS)

    Dr Jethro Akroyd

  26. How do the oxygenated functional groups in ether, carbonate and alcohol affect soot formation in Jet A2 diffusion flames?

    Article • Combustion and Flame, September 2022, Elsevier

    Dr Jethro Akroyd

  27. Automated Rational Design of Metal–Organic Polyhedra

    Article • Journal of the American Chemical Society, June 2022, American Chemical Society (ACS)

    Dr Jethro Akroyd

  28. Simulations of TiO2 nanoparticles synthesised off-centreline in jet-wall stagnation flames

    Article • Journal of Aerosol Science, May 2022, Elsevier

    Dr Jethro Akroyd

  29. From Platform to Knowledge Graph: Evolution of Laboratory Automation

    Article • JACS Au, January 2022, American Chemical Society (ACS)

    Dr Jethro Akroyd

  30. Universal Digital Twin: Integration of national-scale energy systems and climate data

    Article • Data-Centric Engineering, January 2022, Cambridge University Press

    Dr Jethro Akroyd

  31. Universal Digital Twin: Land use

    Article • Data-Centric Engineering, January 2022, Cambridge University Press

    Dr Jethro Akroyd

  32. Predicting Power Conversion Efficiency of Organic Photovoltaics: Models and Data Analysis

    Article • ACS Omega, September 2021, American Chemical Society (ACS)

    Dr Jethro Akroyd

  33. Question Answering System for Chemistry

    Article • Journal of Chemical Information and Modeling, August 2021, American Chemical Society (ACS)

    Dr Jethro Akroyd

  34. π-Diradical Aromatic Soot Precursors in Flames

    Article • Journal of the American Chemical Society, August 2021, American Chemical Society (ACS)

    Dr Jethro Akroyd

  35. Automated Calibration of a Poly(oxymethylene) Dimethyl Ether Oxidation Mechanism Using the Knowledge Graph Technology

    Article • Journal of Chemical Information and Modeling, April 2021, American Chemical Society (ACS)

    Dr Jethro Akroyd

  36. Temperature and CH* measurements and simulations of laminar premixed ethylene jet-wall stagnation flames

    Article • Proceedings of the Combustion Institute, January 2021, Elsevier

    Dr Jethro Akroyd

  37. The effect of poly(oxymethylene) dimethyl ethers (PODE3) on soot formation in ethylene/PODE3 laminar coflow diffusion flames

    Article • Fuel, January 2021, Elsevier

    Dr Jethro Akroyd

  38. Kinetic Monte Carlo statistics of curvature integration by HACA growth and bay closure reactions for PAH growth in a counterflow diffusion flame

    Article • Proceedings of the Combustion Institute, January 2021, Elsevier

    Dr Jethro Akroyd

  39. Universal Digital Twin - A Dynamic Knowledge Graph

    Article • Data-Centric Engineering, January 2021, Cambridge University Press

    Dr Jethro Akroyd

  40. Multiscale Cross-Domain Thermochemical Knowledge-Graph

    Article • Journal of Chemical Information and Modeling, November 2020, American Chemical Society (ACS)

    Dr Jethro Akroyd

  41. Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria

    Article • The Journal of Physical Chemistry A, November 2020, American Chemical Society (ACS)

    Dr Jethro Akroyd

  42. Knowledge Graph Approach to Combustion Chemistry and Interoperability

    Article • ACS Omega, July 2020, American Chemical Society (ACS)

    Dr Jethro Akroyd

  43. Investigation of the impact of the configuration of exhaust after-treatment system for diesel engines

    Article • Applied Energy, June 2020, Elsevier

    Dr Jethro Akroyd

  44. Study of industrial titania synthesis using a hybrid particle-number and detailed particle model

    Article • Chemical Engineering Science, June 2020, Elsevier

    Dr Jethro Akroyd

  45. Efficient simulation and auto-calibration of soot particle processes in Diesel engines

    Article • Applied Energy, March 2020, Elsevier

    Dr Jethro Akroyd

  46. OntoKin: An Ontology for Chemical Kinetic Reaction Mechanisms

    Article • Journal of Chemical Information and Modeling, December 2019, American Chemical Society (ACS)

    Dr Jethro Akroyd

  47. Numerical simulation and parametric sensitivity study of titanium dioxide particles synthesised in a stagnation flame

    Article • Journal of Aerosol Science, December 2019, Elsevier

    Dr Jethro Akroyd

  48. A detailed particle model for polydisperse aggregate particles

    Article • Journal of Computational Physics, November 2019, Elsevier

    Dr Jethro Akroyd

  49. A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth

    Article • Combustion and Flame, November 2019, Elsevier

    Dr Jethro Akroyd

  50. Evolution of the soot particle size distribution along the centreline of an n-heptane/toluene co-flow diffusion flame

    Article • Combustion and Flame, November 2019, Elsevier

    Dr Jethro Akroyd

  51. A joint moment projection method and maximum entropy approach for simulation of soot formation and oxidation in diesel engines

    Article • Applied Energy, November 2019, Elsevier

    Dr Jethro Akroyd

  52. An assessment of the viability of alternatives to biodiesel transport fuels

    Article • Applied Energy, October 2019, Elsevier

    Dr Jethro Akroyd

  53. Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Implications of Localized π-Radicals on Rim-Based Pentagonal Rings

    Article • The Journal of Physical Chemistry C, October 2019, American Chemical Society (ACS)

    Dr Jethro Akroyd

  54. Dynamic polarity of curved aromatic soot precursors

    Article • Combustion and Flame, August 2019, Elsevier

    Dr Jethro Akroyd

  55. A hybrid particle-number and particle model for efficient solution of population balance equations

    Article • Journal of Computational Physics, July 2019, Elsevier

    Dr Jethro Akroyd

  56. Detailed characterisation of TiO2 nano-aggregate morphology using TEM image analysis

    Article • Journal of Aerosol Science, July 2019, Elsevier

    Dr Jethro Akroyd

  57. An Ontology and Semantic Web Service for Quantum Chemistry Calculations

    Article • Journal of Chemical Information and Modeling, May 2019, American Chemical Society (ACS)

    Dr Jethro Akroyd

  58. Bivariate extension of the moment projection method for the particle population balance dynamics

    Article • Computers & Chemical Engineering, May 2019, Elsevier

    Dr Jethro Akroyd

  59. A two-step simulation methodology for modelling stagnation flame synthesised aggregate nanoparticles

    Article • Combustion and Flame, April 2019, Elsevier

    Dr Jethro Akroyd

  60. Improved methodology for performing the inverse Abel transform of flame images for color ratio pyrometry

    Article • Applied Optics, March 2019, Optical Society of America (OSA)

    Dr Jethro Akroyd

  61. Experimental and numerical study of the evolution of soot primary particles in a diffusion flame

    Article • Proceedings of the Combustion Institute, January 2019, Elsevier

    Dr Jethro Akroyd

  62. Extended first-principles thermochemistry for the oxidation of titanium tetrachloride

    Article • Combustion and Flame, January 2019, Elsevier

    Dr Jethro Akroyd

  63. Internal structure of soot particles in a diffusion flame

    Article • Carbon, January 2019, Elsevier

    Dr Jethro Akroyd

  64. Modelling particle mass and particle number emissions during the active regeneration of diesel particulate filters

    Article • Proceedings of the Combustion Institute, January 2019, Elsevier

    Dr Jethro Akroyd

  65. Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Jethro Akroyd

  66. Why are flames yellow?

    Article • Proceedings of the Combustion Institute, January 2019, Elsevier

    Dr Jethro Akroyd

  67. Polymorphism of nanocrystalline TiO2 prepared in a stagnation flame: formation of the TiO2-II phase

    Article • Chemical Science, January 2019, Royal Society of Chemistry

    Dr Jethro Akroyd

  68. Flexoelectricity and the Formation of Carbon Nanoparticles in Flames

    Article • The Journal of Physical Chemistry C, August 2018, American Chemical Society (ACS)

    Dr Jethro Akroyd

  69. A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions

    Article • Combustion and Flame, January 2018, Elsevier

    Dr Jethro Akroyd

  70. Modelling of secondary particulate emissions during the regeneration of Diesel Particulate Filters

    Article • Energy Procedia, December 2017, Elsevier

    Dr Jethro Akroyd

  71. Modelling of soot formation in a diesel engine with the moment projection method

    Article • Energy Procedia, December 2017, Elsevier

    Dr Jethro Akroyd

  72. The Polarization of Polycyclic Aromatic Hydrocarbons Curved by Pentagon Incorporation: The Role of the Flexoelectric Dipole

    Article • The Journal of Physical Chemistry C, November 2017, American Chemical Society (ACS)

    Dr Jethro Akroyd

  73. Developing breakage models relating morphological data to the milling behaviour of flame synthesised titania particles

    Article • Chemical Engineering Science, July 2017, Elsevier

    Dr Jethro Akroyd

  74. Detailed population balance modelling of TiO 2 synthesis in an industrial reactor

    Article • Chemical Engineering Science, June 2017, Elsevier

    Dr Jethro Akroyd

  75. Extension of moment projection method to the fragmentation process

    Article • Journal of Computational Physics, April 2017, Elsevier

    Dr Jethro Akroyd

  76. Modelling TiO 2 formation in a stagnation flame using method of moments with interpolative closure

    Article • Combustion and Flame, April 2017, Elsevier

    Dr Jethro Akroyd

  77. Screening and techno-economic assessment of biomass-based power generation with CCS technologies to meet 2050 CO2 targets

    Article • Applied Energy, March 2017, Elsevier

    Dr Jethro Akroyd

  78. A big data framework to validate thermodynamic data for chemical species

    Article • Combustion and Flame, February 2017, Elsevier

    Dr Jethro Akroyd

  79. Modelling PAH curvature in laminar premixed flames using a detailed population balance model

    Article • Combustion and Flame, February 2017, Elsevier

    Dr Jethro Akroyd

  80. A moment projection method for population balance dynamics with a shrinkage term

    Article • Journal of Computational Physics, February 2017, Elsevier

    Dr Jethro Akroyd

  81. Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

    Article • Zeitschrift für Physikalische Chemie, January 2017, De Gruyter

    Professor Markus Kraft, Dr Jethro Akroyd

  82. A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide

    Article • Proceedings of the Combustion Institute, January 2017, Elsevier

    Dr Jethro Akroyd

  83. Design technologies for eco-industrial parks: From unit operations to processes, plants and industrial networks

    Article • Applied Energy, August 2016, Elsevier

    Dr Jethro Akroyd

  84. Numerical simulation and parametric sensitivity study of optical band gap in a laminar co-flow ethylene diffusion flame

    Article • Combustion and Flame, May 2016, Elsevier

    Dr Jethro Akroyd

  85. Skeletal chemical mechanism of high-temperature TEOS oxidation in hydrogen–oxygen environment

    Article • Combustion and Flame, April 2016, Elsevier

    Dr Jethro Akroyd

  86. Applying Industry 4.0 to the Jurong Island Eco-industrial Park

    Article • Energy Procedia, August 2015, Elsevier

    Dr Jethro Akroyd

  87. Sooting tendency of surrogates for the aromatic fractions of diesel and gasoline in a wick-fed diffusion flame

    Article • Fuel, August 2015, Elsevier

    Dr Jethro Akroyd

  88. First-Principles Thermochemistry for the Thermal Decomposition of Titanium Tetraisopropoxide

    Article • The Journal of Physical Chemistry A, July 2015, American Chemical Society (ACS)

    Dr Jethro Akroyd

  89. Numerical simulation and parametric sensitivity study of particle size distributions in a burner-stabilised stagnation flame

    Article • Combustion and Flame, June 2015, Elsevier

    Dr Jethro Akroyd

  90. Solid–liquid transitions in homogenous ovalene, hexabenzocoronene and circumcoronene clusters: A molecular dynamics study

    Article • Combustion and Flame, February 2015, Elsevier

    Dr Jethro Akroyd

  91. Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

    Article • Zeitschrift für Physikalische Chemie, January 2015, De Gruyter

    Professor Markus Kraft, Dr Jethro Akroyd

  92. A detailed kinetic study of the thermal decomposition of tetraethoxysilane

    Article • Proceedings of the Combustion Institute, January 2015, Elsevier

    Dr Jethro Akroyd

  93. Surface reactivity of polycyclic aromatic hydrocarbon clusters

    Article • Proceedings of the Combustion Institute, January 2015, Elsevier

    Dr Jethro Akroyd

  94. Phase change of polycyclic aromatic hydrocarbon clusters by mass addition

    Article • Carbon, October 2014, Elsevier

    Dr Jethro Akroyd

  95. Lifting a buried object: Reverse hopper theory

    Article • Chemical Engineering Science, February 2014, Elsevier

    Dr Jethro Akroyd

  96. Size-dependent melting of polycyclic aromatic hydrocarbon nano-clusters: A molecular dynamics study

    Article • Carbon, February 2014, Elsevier

    Dr Jethro Akroyd

  97. Stochastic solution of population balance equations for reactor networks

    Article • Journal of Computational Physics, January 2014, Elsevier

    Dr Jethro Akroyd

  98. Bayesian parameter estimation for a jet-milling model using Metropolis–Hastings and Wang–Landau sampling

    Article • Chemical Engineering Science, February 2013, Elsevier

    Dr Jethro Akroyd

  99. A fully coupled simulation of PAH and soot growth with a population balance model

    Article • Proceedings of the Combustion Institute, January 2013, Elsevier

    Dr Jethro Akroyd

  100. Theoretical insights into the surface growth of rutile TiO2

    Article • Combustion and Flame, October 2011, Elsevier

    Dr Jethro Akroyd

  101. A coupled CFD-population balance approach for nanoparticle synthesis in turbulent reacting flows

    Article • Chemical Engineering Science, September 2011, Elsevier

    Dr Jethro Akroyd

  102. Comparison of the stochastic fields method and DQMoM-IEM as turbulent reaction closures

    Article • Chemical Engineering Science, October 2010, Elsevier

    Dr Jethro Akroyd

  103. Numerical investigation of DQMoM-IEM as a turbulent reaction closure

    Article • Chemical Engineering Science, March 2010, Elsevier

    Dr Jethro Akroyd