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Results: 57
Number of items: 57
  • Open Access
    Wan, S., Bhati, A. P., & Coveney, P. V. (2023). Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions. Journal of Chemical Theory and Computation, 19(21), 7846-7860. https://doi.org/10.1021/ACS.JCTC.3C00842
  • Open Access
    Klöwer, M., Coveney, P. V., Paxton, E. A., & Palmer, T. N. (2023). Periodic orbits in chaotic systems simulated at low precision. Scientific Reports, 13, Article 11410. https://doi.org/10.1038/s41598-023-37004-4
  • Open Access
    Bhati, A. P., Hoti, A., Potterton, A., Bieniek, M. K., & Coveney, P. V. (2023). Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets. Journal of Chemical Theory and Computation, 19(11), 3359-3378. https://doi.org/10.1021/ACS.JCTC.3C00020
  • Open Access
    Groen, D., Arabnejad, H., Suleimenova, D., Edeling, W., Raffin, E., Xue, Y., Bronik, K., Monnier, N., & Coveney, P. V. (2023). FabSim3: An automation toolkit for verified simulations using high performance computing. Computer Physics Communications, 283, Article 108596. https://doi.org/10.1016/J.CPC.2022.108596
  • Open Access
    Ralli, A., Weaving, T., Tranter, A., Kirby, W. M., Love, P. J., & Coveney, P. V. (2023). Unitary partitioning and the contextual subspace variational quantum eigensolver. Physical Review Research, 5(1), Article 013095. https://doi.org/10.1103/PhysRevResearch.5.013095
  • Open Access
    McCullough, J. W. S., & Coveney, P. V. (2023). High resolution simulation of basilar artery infarct and flow within the circle of Willis. Scientific Reports, 13, Article 21665. https://doi.org/10.1038/s41598-023-48776-0
  • Open Access
    Suter, J. L., Vassaux, M., & Coveney, P. V. (2023). Large-scale molecular dynamics elucidates the mechanics of reinforcement in graphene-based composites. Advanced materials, 35(35), Article e2302237. https://doi.org/10.1002/ADMA.202302237
  • Open Access
    Weaving, T., Ralli, A., Kirby, W. M., Tranter, A., Love, P. J., & Coveney, P. V. (2023). A stabilizer framework for the Contextual Subspace Variational Quantum Eigensolver and the noncontextual projection ansatz. Journal of Chemical Theory and Computation, 19(3), 808-821. https://doi.org/10.1021/ACS.JCTC.2C00910
  • Open Access
    Weaving, T., Ralli, A., Kirby, W. M., Love, P. J., Succi, S., & Coveney, P. V. (2023). Benchmarking noisy intermediate scale quantum error mitigation strategies for ground state preparation of the HCl molecule. Physical Review Research, 5(4), Article 043054. https://doi.org/10.1103/PHYSREVRESEARCH.5.043054
  • Open Access
    Edeling, W., Arabnejad, H., Sinclair, R., Suleimenova, D., Gopalakrishnan, K., Bosak, B., Groen, D., Mahmood, I., Crommelin, D., & Coveney, P. V. (2021). The impact of uncertainty on predictions of the CovidSim epidemiological code. Nature Computational Science, 1(2), 128-135. https://doi.org/10.1038/s43588-021-00028-9
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