Preprints
- S. C. Y. Lo, A. Zingaro, J. W. S. McCullough, X. Xue, M. Vázquez, P. V. Coveney, “A Multi-Component, Multi-Physics Computational Model for Solving Coupled Cardiac Electromechanics and Vascular Haemodynamics”, arXiv (2024) DOI: 10.48550/arXiv.2411.11797
- T. Weaving, A. Ralli, P. J. Love, S. Succi, P. V. Coveney, “Contextual Subspace Variational Quantum Eigensolver Calculation of the Dissociation Curve of Molecular Nitrogen on a Superconducting Quantum Computer”, arXiv (2023) DOI: 10.48550/arXiv.2312.04392
- P. V. Coveney, S. Wan, “Non-Gaussian distributions of absolute free energies in ensemble molecular dynamics simulations”, ChemRxiv (2023) DOI: 10.26434/chemrxiv-2022-s4jw1-v2
- P. V. Coveney, S. Wan, A. P. Bhati, A. D. Wade, “Which corners to cut? Guidelines on choosing optimal settings to maximise sampling with limited computational resources”, ChemRxiv (2022) DOI:10.26434/chemrxiv-2022-2jdk2
In Press
- B. Akpa, F. J. Alexander, B. Al-Lazikani, A. Attia, C. Blaby-Haas, N. Chia, C. Chung, P. V. Coveney et. al., “Accelerating Goal-driven Science by Optimizing Operational Decisions”, DOE BER/ASCR Workshop (2025)
2024
- A. P. Bhati, S. Wan, P. V. Coveney, “Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations”, Journal of Chemical Theory and Computation (2024), DOI: 10.1021/acs.jctc.4c01389
- X. Xue, S. Wang, H.-D. Yao, L. Davidson & P. V. Coveney, “Physics informed data-driven near-wall modelling for lattice Boltzmann simulation of high Reynolds number turbulent flows”, Nature Communications Physics (2024), DOI: 10.1038/s42005-024-01832-1
- P. V. Coveney, “Sharkovskii’s theorem and the limits of digital computers for the simulation of chaotic dynamical systems”, Journal of Computational Science (2024), DOI: 10.1016/j.jocs.2024.102449
- J.W.S. McCullough, P.V. Coveney, “Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow” Nature Scientific Reports 14, 11317 (2024) DOI: 10.1038/s41598-024-61708-w
- W. Edeling, M. Vassaux, Y. Yang, S. Wan, S. Guillas, P. V. Coveney, “Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields”. npj Comput. Mater. 10, 87 (2024) DOI: 10.1038/s41524-024-01272-z
- S. C. Y. Lo, J. W. S. McCullough, X. Xue, P. V. Coveney, “Uncertainty quantification of the impact of peripheral arterial disease on abdominal aortic aneurysms in blood flow simulations”, J. R. Soc. Interface 21 (2024) DOI: 10.1098/rsif.2023.0656
- A. Ralli, M. Williams de la Bastida, P. V. Coveney, “Scalable approach to quantum simulation via projection-based embedding”, Phys. Rev. A 109, 022418 (2024) DOI: 10.1103/PhysRevA.109.022418
- J. O’Connor, S. Laizet, A. Wynn, W. Edeling, P. V. Coveney, “Quantifying uncertainties in direct numerical simulations of a turbulent channel flow”, Computers & Fluids 268, 106108 (2024) DOI: 10.1016/j.compfluid.2023.106108
2023
- J.W.S. McCullough, P.V. Coveney, “High resolution simulation of basilar artery infarct and flow within the circle of Willis”, Nature Scientific Reports 13, 21665 (2023) DOI: 10.1038/s41598-023-48776-0
- E, Wouter, “On the Deep Active-Subspace Method”, SIAM/ASA Journal on Uncertainty Quantification 11, 62-90 (2023) DOI: 10.1137/21M1463240
- S. Wan, A. Bhati, A. Wade, Alexander,P. V. Coveney, “Ensemble-Based Approaches Ensure Reliability and Reproducibility”, Journal of Chemical Information and Modeling, (2023) DOI: 10.1021/acs.jcim.3c01654
- M. Bieniek, A. Wade, A. Bhati, S. Wan and P. V. Coveney, “TIES 2.0: a Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal”, Journal of Chemical Information and Modeling (2023) DOI:10.1021/acs.jcim.2c01596
