Polarizable Force Field for CO(2) in M-MOF-74 Derived from Quantum Mechanics

Por Becker, Tim M., Lin, Li-Chiang, Dubbeldam, David, Vlugt, Thijs J. H.
Publicado no J Phys Chem C Nanomater Interfaces (2018)

Polarizable Force Fields for CO(2) and CH(4) Adsorption in M-MOF-74

Por Becker, Tim M., Heinen, Jurn, Dubbeldam, David, Lin, Li-Chiang, Vlugt, Thijs J. H.
Publicado no J Phys Chem C Nanomater Interfaces (2017)

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

Por Jamali, Seyed Hossein, Ramdin, Mahinder, Becker, Tim M., Rinwa, Shwet Kumar, Buijs, Wim, Vlugt, Thijs J. H.
Publicado no J Phys Chem B (2017)

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)

Absorption Refrigeration Cycles with Ammonia–Ionic Liquid Working Pairs Studied by Molecular Simulation

Por Becker, Tim M., Wang, Meng, Kabra, Abhishek, Jamali, Seyed Hossein, Ramdin, Mahinder, Dubbeldam, David, Infante Ferreira, Carlos A., Vlugt, Thijs J. H.
Publicado no Ind Eng Chem Res (2018)