An enhanced entangled polymer model for dissipative particle dynamics von Sirk, Timothy W., Slizoberg, Yelena R., Brennan, John K., Lisal, Martin, Andzelm, Jan W.

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Graph neural network coarse-grain force field for the molecular crystal RDX von Lee, Brian H., Larentzos, James P., Brennan, John K., Strachan, Alejandro

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Adsorption of Water in Activated Carbons:  Effects of Pore Blocking and Connectivity von Brennan, John K, Thomson, Kendall T, Gubbins, Keith E

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Effect of shock-induced plastic deformation on mesoscale criticality of 1,3,5-trinitro-1,3,5-triazinane (RDX) von Lee, Brian H., Larentzos, James P., Brennan, John K., Strachan, Alejandro

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Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX von Izvekov, Sergei, Larentzos, James P., Brennan, John K., Rice, Betsy M.

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Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model von Palmer, Jeremy C, Moore, Joshua D, Brennan, John K, Gubbins, Keith. E

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Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB) von Izvekov, Sergei, Kroonblawd, Matthew P., Larentzos, James P., Brennan, John K., Rice, Betsy M.

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A coarse-grain reactive model of RDX: Molecular resolution at the μm scale von Lee, Brian H., Sakano, Michael N., Larentzos, James P., Brennan, John K., Strachan, Alejandro

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Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions von Lísal, Martin, Larentzos, James P, Avalos, Josep Bonet, Mackie, Allan D, Brennan, John K

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Bead-spring models of entangled polymer melts: Comparison of hard-core and soft-core potentials von Sliozberg, Yelena R., Sirk, Timothy W., Brennan, John K., Andzelm, Jan W.

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Methane and carbon dioxide in dual‐porosity organic matter: Molecular simulations of adsorption and diffusion von Rezlerová, Eliška, Brennan, John K., Lísal, Martin

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Modeling viscoelastic properties of triblock copolymers: A DPD simulation study von Sliozberg, Yelena R, Andzelm, Jan W, Brennan, John K, Vanlandingham, Mark R, Pryamitsyn, Victor, Ganesan, Venkat

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Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm von Avalos, Josep Bonet, Lísal, Martin, Larentzos, James P., Mackie, Allan D., Brennan, John K.

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Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations von Lísal, Martin, Avalos, Josep Bonet, Larentzos, James P., Mackie, Allan D., Brennan, John K.

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Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model von Sellers, Michael S, Lísal, Martin, Brennan, John K

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Dissipative particle dynamics with reactions: Application to RDX decomposition von Lísal, Martin, Larentzos, James P., Sellers, Michael S., Schweigert, Igor V., Brennan, John K.

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Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms von Lísal, Martin, Brennan, John K., Avalos, Josep Bonet

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Generalised dissipative particle dynamics with energy conservation: density- and temperature-dependent potentials von Avalos, Josep Bonet, Lísal, Martin, Larentzos, James P, Mackie, Allan D, Brennan, John K

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A coarse-grain force field for RDX: Density dependent and energy conserving von Moore, Joshua D., Barnes, Brian C., Izvekov, Sergei, Lísal, Martin, Sellers, Michael S., Taylor, DeCarlos E., Brennan, John K.

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Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials von Sorescu, Dan C., Larentzos, James P., Rice, Betsy M., Brennan, John K.

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