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Results: 96
Number of items: 96
  • Open Access
    Hens, R., Rahbari, A., Caro-Ortiz, S., Dawass, N., Erdos, M., Poursaeidesfahani, A., Salehi, H. S., Celebi, A. T., Ramdin, M., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2020). Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method. Journal of Chemical Information and Modeling, 60(6), 2678-2682. https://doi.org/10.1021/acs.jcim.0c00334
  • Open Access
    Dubbeldam, D., Vreede, J., Vlugt, T. J. H., & Calero, S. (2019). Highlights of (bio-)chemical tools and visualization software for computational science. Current Opinion in Chemical Engineering, 23, 1-13. https://doi.org/10.1016/j.coche.2019.02.001
  • Open Access
    Rahbari, A., Hens, R., Jamali, S. H., Ramdin, M., Dubbeldam, D., & Vlugt, T. J. H. (2019). Effect of truncating electrostatic interactions on predicting thermodynamic properties of water-methanol systems. Molecular Simulation, 45(4-5), 336-350. https://doi.org/10.1080/08927022.2018.1547824
  • Open Access
    Dubbeldam, D., Walton, K. S., Vlugt, T. J. H., & Calero, S. (2019). Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials. Advanced Theory and Simulations, 2(11), Article 1900135. https://doi.org/10.1002/adts.201900135
  • Open Access
    Rahbari, A., Hens, R., Dubbeldam, D., & Vlugt, T. J. H. (2019). Improving the accuracy of computing chemical potentials in CFCMC simulations. Molecular Physics, 117(23-24), 3493-3508. https://doi.org/10.1080/00268976.2019.1631497
  • Open Access
    Poursaeidesfahani, A., Andres-Garcia, E., de Lange, M., Torres-Knoop, A., Rigutto, M., Nair, N., Kapteijn, F., Gascon, J., Dubbeldam, D., & Vlugt, T. J. H. (2019). Prediction of adsorption isotherms from breakthrough curves. Microporous and Mesoporous Materials, 277, 237-244. https://doi.org/10.1016/j.micromeso.2018.10.037
  • Open Access
    Caro-Ortiz, S., Hens, R., Zuidema, E., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2019). Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions. Fluid Phase Equilibria, 485, 239-247. https://doi.org/10.1016/j.fluid.2018.12.006
  • Open Access
    Dubbeldam, D., Calero, S., & Vlugt, T. J. H. (2018). iRASPA: GPU-accelerated visualization software for materials scientists. Molecular Simulation, 44(8), 653-676. https://doi.org/10.1080/08927022.2018.1426855
  • Open Access
    Becker, T. M., Lin, L.-C., Dubbeldam, D., & Vlugt, T. J. H. (2018). Polarizable Force Field for CO2 in M-MOF-74 Derived from Quantum Mechanics. Journal of Physical Chemistry C, 122(42), 24488-24498. https://doi.org/10.1021/acs.jpcc.8b08639
  • Open Access
    Rahbari, A., Poursaeidesfahani, A., Torres-Knoop, A., Dubbeldam, D., & Vlugt, T. J. H. (2018). Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo. Molecular Simulation, 44(5), 405-414. https://doi.org/10.1080/08927022.2017.1391385
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