Publications

Preprint

In Press

  • A. Ralli, T. Weaving, A. Tranter, W. M. Kirby, P. J. Love, P. V. Coveney, “Unitary Partitioning and Contextual Subspace Variational Quantum Eigensolver”, Physical Review Research (2023) arXiv: 2207.03451

2022

  • D. Nepal, S Kang, K. M. Adstedt, K. Kanhaiya, M. R. Bockstaller, L. C. Brinson, M. J. Buehler, P. V. Coveney, K. Dayal, J. A. El-Awady, L. C. Henderson, D. L. Kaplan, S. Keten, N. A. Kotov, G. C. Schatz, S. Vignolini, F. Vollrath, Y. Wang, B. I. Yakobson, V. V. Tsukruk, H. Heinz, “Hierarchically Structured Bioinspired Nanocomposites”, Nature Materials (2022) DOI:10.1038/s41563-022-01384-1
  • D. Groen, H. Arabnejad, D. Suleimenova, W. Edeling, E. Raffin, Y. Xue, K. Bronik, N. Monnier, P. V. Coveney, “FabSim3: An automation toolkit for verified simulations using high performance computing”, Computer Physics Communications (2022) DOI:10.1016/j.cpc.2022.108596
  • A. P. Bhati and P. V. Coveney, “Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols”, J. Chem. Theory Comput. (2022) DOI: 10.1021/acs.jctc.1c01288

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