Publications 

2025

• Li, K., Salmanidou, D., Gopinathan, D. (2025). Uncertainty in Manning's roughness coefficient in multilevel simulations of future tsunamis in Sumatra. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

• Weaving, T., Ralli, A., Love, P. J., & Succi, S. (2025). Contextual subspace variational quantum eigensolver calculation of the dissociation curve of molecular nitrogen on a superconducting quantum computer. npj Quantum Information.

• Weaving, T., Ralli, A., Wimalaweera, V., & Love, P. J. (2025). Simulating the Antiferromagnetic Heisenberg Model on a Spin-Frustrated Kagome Lattice with the Contextual Subspace Variational Quantum Eigensolver. arXiv preprint.

• Weaving, T., Ralli, A., Love, P. J., Succi, S., & Coveney, P. V. (2025). Accurately Simulating the Time Evolution of an Ising Model with Echo Verified Clifford Data Regression on a Superconducting Quantum Computer. Quantum.

• Bickley, T. M., Mingare, A., Weaving, T. (2025). Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques. arXiv preprint.

• Groen, D., McCullough, J., & Yudin, Y. (2025). FUMEplot: A Prototype Tool for Automated Visualisation of Uncertainties in Ensemble Modelling Outputs. International Conference on Computational Science (ICCS). Springer.

• Ralli, A., Weaving, T., Coveney, P. V., & Love, P. J. (2025). Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree-Fock Method. 

• Suter, J. L., Muller, W. A., Vassaux, M. (2025). Rapid, Accurate and Reproducible Prediction of the Glass Transition Temperature Using Ensemble-Based Molecular Dynamics Simulation. Journal of Chemical Theory and Computation.

2024

• Boesjes, F., Jahani, A., Ooink, B., & Groen, D. (2024). Analysing the effect of a dynamic physical environment network on the travel dynamics of forcibly displaced persons in Mali. bura.brunel.ac.uk.

• Xue, X., McCullough, J. W. S., Lo, S. C. Y. (2024). The lattice Boltzmann based large eddy simulations for the stenosis of the aorta. International Conference on Computational Science (ICCS). Springer.

• Lo, S. C. Y., McCullough, J. W. S., Xue, X. (2024). Uncertainty quantification of the impact of peripheral arterial disease on abdominal aortic aneurysms in blood flow simulations. Journal of the Royal Society Interface.

• Giles, D., Briant, J., Morcrette, C. J., & Guillas, S. (2024). Embedding machine-learnt sub-grid variability improves climate model biases. arXiv preprint arXiv:2406.09551.

• Ralli, A., Williams de la Bastida, M., & Coveney, P. V. (2024). Scalable approach to quantum simulation via projection-based embedding. Physical Review A.

• Lo, S. C. Y., Zingaro, A., McCullough, J. W. S., Xue, X. (2024). A Multi-Component, Multi-Physics Computational Model for Solving Coupled Cardiac Electromechanics and Vascular Haemodynamics. arXiv preprint arXiv: [Insert full arXiv ID if available].

• Roy, S., Ghosh, S., Saha, A. (2024). The eco-evolutionary dynamics of strategic species. Proceedings of the Royal Society B: Biological Sciences.

• Wang, M., Jiang, J., & Coveney, P. V. (2024). A Parameter-Efficient Quantum Anomaly Detection Method on a Superconducting Quantum Processor. arXiv preprint arXiv:2412.16867.

• Xue, X., Wang, S., Yao, H. D., Davidson, L. (2024). Physics informed data-driven near-wall modelling for lattice Boltzmann simulation of high Reynolds number turbulent flows. Communications Engineering.

• Giles, D., Briant, J., Morcrette, C. J., & Guillas, S. (2024). Embedding machine-learnt sub-grid variability improves climate model precipitation patterns. Communications Earth & Environment.

• McCullough, J. W. S., & Coveney, P. V. (2024). Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow. Scientific Reports.

2023

• Ralli, A., Weaving, T., Tranter, A., Kirby, W. M., & Love, P. J. (2023). Unitary partitioning and the contextual subspace variational quantum eigensolver. Physical Review A.

• Love, P., Kirby, W., Tranter, A., & Ralli, A. (2023). Contextual Subspace Variational Quantum Eigensolver. APS March Meeting Abstracts.

• Suter, J. L., Vassaux, M., & Coveney, P. V. (2023). Large‐scale molecular dynamics elucidates the mechanics of reinforcement in graphene‐based composites. Advanced Materials.

• Weaving, T., Ralli, A., Kirby, W. M., Love, P. J., & Succi, S. (2023). Benchmarking noisy intermediate scale quantum error mitigation strategies for ground state preparation of the HCl molecule. Physical Review A.

• Ehara, A., Salmanidou, D. M., & Heidarzadeh, M. (2023). Multi-level emulation of tsunami simulations over Cilacap, South Java, Indonesia. Computational Science – ICCS 2023. Springer.

• Weaving, T., Ralli, A., Kirby, W. M., Tranter, A. (2023). A stabilizer framework for the contextual subspace variational quantum eigensolver and the noncontextual projection ansatz. Journal of Chemical Theory and Computation.

• Groen, D., Arabnejad, H., Suleimenova, D. (2023). FabSim3: An automation toolkit for verified simulations using high performance computing. Computer Physics Communications.

• Jahani, A., Jess, S., Groen, D., Suleimenova, D. (2023). Developing an agent-based simulation model to forecast flood-induced evacuation and internally displaced persons. International Conference on Computational Science (ICCS). Springer.

• Li, K., Giles, D., Karvonen, T., Guillas, S. (2023). Multilevel Bayesian quadrature. Proceedings of the International Conference on Machine Learning (ICML). PMLR.

• Groen, D., Suleimenova, D., Jahani, A., & Xue, Y. (2023). Facilitating simulation development for global challenge response and anticipation in a timely way. Journal of Computational Science.

• Saha, A., Ghorbani, M., Suleimenova, D. (2023). Impact of geography on the importance of parameters in infectious disease models. arXiv preprint 

• McCullough, J. W. S., & Coveney, P. V. (2023). High resolution simulation of basilar artery infarct and flow within the circle of Willis. Scientific Reports.

• Geiger, B., Jahani, A., Hussain, H., & Groen, D. (2023). Markov aggregation for speeding up agent-based movement simulations. bura.brunel.ac.uk.

• Edeling, W. (2023). On the deep active-subspace method. SIAM/ASA Journal on Uncertainty Quantification.

• Ehara, A., & Guillas, S. (2023). An adaptive strategy for sequential designs of multilevel computer experiments. International Journal for Uncertainty Quantification.

• Kardos, J., Edeling, W., Suleimenova, D., Groen, D. (2023). Sensitivity Analysis of High-Dimensional Models with Correlated Inputs. 

2022

• Vassaux, M., Muller, W. A., Suter, J. L. (2022). Mechanically Stable Ultrathin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses: Implications for Nanoelectromechanical Systems. ACS Applied Nano Materials.

• Vassaux, M., Roa, W. M., Suter, J. L. (2022). Mechanically-Stable Ultra-Thin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses. Available at SSRN.

• Bronik, K., Roa, W. M., Vassaux, M., Edeling, W. (2022). Automated variance-based sensitivity analysis of a heterogeneous atomistic-continuum system. International Conference on Computational Science (ICCS). Springer.

• Edeling, W. (2022). Adaptive sparse-grid tutorial. ir.cwi.nl.

• Wade, A. D., Bhati, A. P., Wan, S. (2022). Alchemical free energy estimators and molecular dynamics engines: accuracy, precision, and reproducibility. Journal of Chemical Theory and Computation.

• Lo, S. C. Y., McCullough, J. W. S., Coveney, P. V. (2022). Parametric analysis of an efficient boundary condition to control outlet flow rates in large arterial networks. Scientific Reports.

• Lo, S. C. Y., McCullough, J. W. S., Coveney, P. V. (2022). Imposing ratios of outlet flow rates on large arterial networks with two-element Windkessel model: parametric analysis. assets-eu.researchsquare.com.

• Bhati, A. P., Coveney, P. V. (2022). Large scale study of ligand–protein relative binding free energy calculations: actionable predictions from statistically robust protocols. Journal of Chemical Theory and Computation.