Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC

por Sweere, Augustinus J. M., Fraaije, Johannes G. E. M.
Publicado 2017

Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS

por Petris, Panagiotis C., Becherer, Paul, Fraaije, Johannes G. E. M.
Publicado 2021

Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke–Chang Statistical Correl...

por Fraaije, Johannes G. E. M., van Male, Jan, Becherer, Paul, Serral Gracià, Rubèn
Publicado 2017