Sofı́a Calero

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

David Dubbeldam, Sofı́a Calero, D. E. Ellis et al. · Molecular Simulation · 2015 · 1.9K citations · Full text

Engineering, Nanoporous Material, Material Simulation +22

United Atom Force Field for Alkanes in Nanoporous Materials

David Dubbeldam, Sofı́a Calero, Thijs J. H. Vlugt et al. · The Journal of Physical Chemistry B · 2004 · 325 citations · Full text

Materials Science, Molecular Sieve, Chemical Engineering +15

Understanding the Role of Sodium during Adsorption:  A Force Field for Alkanes in Sodium-Exchanged Faujasites

Sofı́a Calero, David Dubbeldam, Rajamani Krishna et al. · Journal of the American Chemical Society · 2004 · 272 citations · Full text

Engineering, Computational Chemistry, Chemistry +21

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

Almudena García-Sánchez, Conchi O. Ania, J.B. Parra et al. · The Journal of Physical Chemistry C · 2009 · 231 citations · Full text

Materials Science, Molecular Sieve, Carbon Sequestration +13

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

Thijs J. H. Vlugt, Elena García‐Pérez, David Dubbeldam et al. · Journal of Chemical Theory and Computation · 2008 · 220 citations

Engineering, Computational Chemistry, Molecular Simulations +21