On the calculation of equilibrium thermodynamic properties from molecular dynamics von Coveney, Peter V, Wan, Shunzhou

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A Comparison of the Bravyi–Kitaev and Jordan–Wigner Transformations for the Quantum Simulation of Quantum Chemistry von Tranter, Andrew, Love, Peter J, Mintert, Florian, Coveney, Peter V

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Graphene–Graphene Interactions: Friction, Superlubricity, and Exfoliation von Sinclair, Robert C., Suter, James L., Coveney, Peter V.

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Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold von Sinclair, Robert C, Coveney, Peter V

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Principles governing control of aggregation and dispersion of aqueous graphene oxide von Suter, James L., Coveney, Peter V.

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Big data need big theory too von Coveney, Peter V., Dougherty, Edward R., Highfield, Roger R.

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Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties von Suter, James L., Groen, Derek, Coveney, Peter V.

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Large‐Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene‐Based Composites von Suter, James L., Vassaux, Maxime, Coveney, Peter V.

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Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration von Bhati, Agastya P, Wan, Shunzhou, Wright, David W, Coveney, Peter V

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Dynamic endothelial cell rearrangements drive developmental vessel regression von Franco, Claudio A, Jones, Martin L, Bernabeu, Miguel O, Geudens, Ilse, Mathivet, Thomas, Rosa, Andre, Lopes, Felicia M, Lima, Aida P, Ragab, Anan, Collins, Russell T, Phng, Li-Kun, Coveney, Peter V, Gerhardt, Holger

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Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow von McCullough, Jon W. S., Coveney, Peter V.

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The Bravyi-Kitaev transformation: Properties and applications von Tranter, Andrew, Sofia, Sarah, Seeley, Jake, Kaicher, Michael, McClean, Jarrod, Babbush, Ryan, Coveney, Peter V., Mintert, Florian, Wilhelm, Frank, Love, Peter J.

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Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations von Ahmad, Katya, Javed, Abid, Lanphere, Conor, Coveney, Peter V., Orlova, Elena V., Howorka, Stefan

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Periodic orbits in chaotic systems simulated at low precision von Klöwer, Milan, Coveney, Peter V., Paxton, E. Adam, Palmer, Tim N.

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High resolution simulation of basilar artery infarct and flow within the circle of Willis von McCullough, Jon W. S., Coveney, Peter V.

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Computing Clinically Relevant Binding Free Energies of HIV‑1 Protease Inhibitors von Wright, David W, Hall, Benjamin A, Kenway, Owain A, Jha, Shantenu, Coveney, Peter V

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Deformability-based red blood cell separation in deterministic lateral displacement devices-A simulation study von Krüger, Timm, Holmes, David, Coveney, Peter V

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Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure von Tranter, Andrew, Love, Peter J., Mintert, Florian, Wiebe, Nathan, Coveney, Peter V.

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Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study von Wan, Shunzhou, Bhati, Agastya P, Zasada, Stefan J, Wall, Ian, Green, Darren, Bamborough, Paul, Coveney, Peter V

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Parametric analysis of an efficient boundary condition to control outlet flow rates in large arterial networks von Lo, Sharp C. Y., McCullough, Jon W. S., Coveney, Peter V.

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