1. 2019
  2. Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

    Seyed Salehi, H., Ramdin, M., Moultos, O. A. & Vlugt, T. J. H., 2019, In : Fluid Phase Equilibria. 497, p. 10-18

    Research output: Contribution to journalArticleScientificpeer-review

  3. Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

    Nikolaidis, I. K., Poursaeidesfahani, A., Csaszar, Z., Ramdin, M., Vlugt, T. J. H., Economou, I. G. & Moultos, O. A., 2019, In : AIChE Journal. 65, 2, p. 792-803

    Research output: Contribution to journalArticleScientificpeer-review

  4. OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS

    Jamali, S. H., Wolff, L., Becker, T. M., De Groen, M., Ramdin, M., Hartkamp, R., Bardow, A., Vlugt, T. J. H. & Moultos, O. A., 2019, In : Journal of Chemical Information and Modeling. 59, 4, p. 1290-1294

    Research output: Contribution to journalArticleScientificpeer-review

  5. Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

    Tsimpanogiannis, I. N., Moultos, O. A., Franco, L. F. M., Spera, M. B. D. M., Erdös, M. & Economou, I. G., 2019, In : Molecular Simulation. 45, 4-5, p. 425-453

    Research output: Contribution to journalReview articleScientificpeer-review

  6. 2018
  7. Computation of partial molar properties using continuous fractional component Monte Carlo

    Rahbari, A., Hens, R., Nikolaidis, I. K., Poursaeidesfahani, A., Ramdin, M., Economou, I. G., Moultos, O. A., Dubbeldam, D. & Vlugt, T. J. H., 2018, In : Molecular Physics: an international journal at the interface between chemistry and physics. 116, 21-22, p. 3331-3344

    Research output: Contribution to journalArticleScientificpeer-review

  8. Finite-size effects of binary mutual diffusion coefficients from molecular dynamics

    Jamali, S. H., Wolff, L., Becker, T. M., Bardow, A., Vlugt, T. J. H. & Moultos, O. A., 2018, In : Journal of chemical theory and computation. 14, 5, p. 2667-2677

    Research output: Contribution to journalArticleScientificpeer-review

  9. In silico screening of metal-organic frameworks for adsorption-driven heat pumps and chillers

    Erdös, M., De Lange, M. F., Kapteijn, F., Moultos, O. A. & Vlugt, T. J. H., 2018, In : ACS Applied Materials and Interfaces. 10, 32, p. 27074-27087

    Research output: Contribution to journalArticleScientificpeer-review

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

    Jamali, S. H., van Westen, T., Moultos, O. A. & Vlugt, T. J. H., 2018, In : Journal of chemical theory and computation. 14, 12, p. 6690-6700

    Research output: Contribution to journalArticleScientificpeer-review

  11. Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models

    Wolff, L., Jamali, S. H., Becker, T. M., Moultos, O. A., Vlugt, T. J. H. & Bardow, A., 2018, In : Industrial and Engineering Chemistry Research. 57, 43, p. 14784−14794

    Research output: Contribution to journalArticleScientificpeer-review

  12. Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields

    Papavasileiou, K. D., Moultos, O. & Economou, I. G., 2018, In : Fluid Phase Equilibria. 476, Part A, p. 30-38

    Research output: Contribution to journalArticleScientificpeer-review

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