Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

Por Jamali, Seyed Hossein, Westen, Thijs van, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado no J Chem Theory Comput (2018)

In Silico Screening of Metal–Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

Por Erdős, Máté, de Lange, Martijn F., Kapteijn, Freek, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado no ACS Appl Mater Interfaces (2018)

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

Por Jamali, Seyed Hossein, Hartkamp, Remco, Bardas, Christos, Söhl, Jakob, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado no J Chem Theory Comput (2018)

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Por Jamali, Seyed Hossein, Wolff, Ludger, Becker, Tim M., Bardow, André, Vlugt, Thijs J. H., Moultos, Othonas A.
Publicado no J Chem Theory Comput (2018)