Catalysis in a Porous Molecular Capsule: Activation by Regulated Access to Sixty Metal Centers Spanning a Truncated Icosahedron von Kopilevich, Sivil, Gil, Adrià, Garcia-Ratés, Miquel, Bonet-Ávalos, Josep, Bo, Carles, Müller, Achim, Weinstock, Ira A

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Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations von Leroy, Frédéric, Miró, Pere, Poblet, Josep Maria, Bo, Carles, Bonet Ávalos, Josep

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Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water von Mitra, Tamoghna, Miró, Pere, Tomsa, Adrian‐Raul, Merca, Alice, Bögge, Hartmut, Ávalos, Josep Bonet, Poblet, Josep Maria, Bo, Carles, Müller, Achim

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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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Dimension-Controlled Dewetting in Hydrophobic Porous Nanocapsules von Melgar, Dolores, Zhou, Qianjie, Chakraborty, Sourav, Porcar, Lionel, Weinstock, Ira A, Ávalos, Josep Bonet, Wu, Bin, Bo, Carles, Yin, Panchao

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Model Shape Transitions of Micelles: Spheres to Cylinders and Disks von Daful, Asfaw Gezae, Avalos, Josep Bonet, Mackie, Allan D

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Folding Domain Functions (FDF): A Random Variable Transformation technique for the non-invertible case, with applications to RDEs von Masullo, Fabrizio, Zanolin, Fabio, Bonet Avalos, Josep

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Thermodynamic and transport properties of carbon dioxide from molecular simulation von Nieto-Draghi, Carlos, de Bruin, Theodorus, Pérez-Pellitero, Javier, Bonet Avalos, Josep, Mackie, Allan D

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Non-Newtonian dynamics modelled with non-linear transport coefficients at the mesoscale by using dissipative particle dynamics von Naseri, Ali, Salueña Perez, Clara, Avalos, Josep Bonet

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Transport properties of dimethyl sulfoxide aqueous solutions von Nieto-Draghi, Carlos, Bonet Ávalos, Josep, Rousseau, Bernard

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Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics von Nieto-Draghi, Carlos, Avalos, Josep Bonet, Rousseau, Bernard

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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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Universal Scaling for the Exit Dynamics of Block Copolymers from Micelles at Short and Long Time Scales von Pantelidou, Maria S, García Daza, Fabián A, Avalos, Josep Bonet, Mackie, Allan D

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Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules von Miró, Pere, Poblet, Josep M, Ávalos, Josep Bonet, Bo, Carles

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Cell Dynamics Simulations of Sphere-Forming Diblock Copolymers in Thin Films on Chemically Patterned Substrates von Serral, Maria, Pinna, Marco, Zvelindovsky, Andrei V, Avalos, Josep Bonet

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Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6 von Fernández, Jorge A., Miró, Pere, Bonet-Ávalos, Josep, Bo, Carles, Poblet, Josep M.

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Molecular dynamics algorithm enforcing energy conservation for microcanonical simulations von Salueña, Clara, Avalos, Josep Bonet

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Simulation Analysis of the Kinetic Exchange of Copolymer Surfactants in Micelles von García Daza, Fabián A, Avalos, Josep Bonet, Mackie, Allan D

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Hydrophobic Effect as a Driving Force for Host–Guest Chemistry of a Multi-Receptor Keplerate-Type Capsule von Watfa, Nancy, Melgar, Dolores, Haouas, Mohamed, Taulelle, Francis, Hijazi, Akram, Naoufal, Daoud, Avalos, Josep Bonet, Floquet, Sébastien, Bo, Carles, Cadot, Emmanuel

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Shear-viscosity-independent bulk-viscosity term in smoothed particle hydrodynamics von Avalos, Josep Bonet, Antuono, Matteo, Colagrossi, Andrea, Souto-Iglesias, Antonio

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