Schamboeck, V., Kryven, I., & Iedema, P. D. (2020). Effect of volume growth on the percolation threshold in random directed acyclic graphs with a given degree distribution. Physical Review E, 101(1), Article 012303. https://doi.org/10.1103/PhysRevE.101.012303
Krishna, R., & Van Baten, J. M. (2020). Using Molecular Simulations to Unravel the Benefits of Characterizing Mixture Permeation in Microporous Membranes in Terms of the Spreading Pressure. ACS Omega, 5(50), 32769–32780. https://doi.org/10.1021/acsomega.0c05269
Cota, R., Tiwari, A., Ensing, B., Bakker, H. J., & Woutersen, S. (2020). Hydration interactions beyond the first solvation shell in aqueous phenolate solution. Physical Chemistry Chemical Physics, 22(35), 19940-19947. https://doi.org/10.1039/d0cp01209b
Xu, Z., Xiong, X., Xiong, J., Krishna, R., Li, L., Fan, Y., Luo, F., & Chen, B. (2020). A robust Th-azole framework for highly efficient purification of C2H4 from a C2H4/C2H2/C2H6 mixture. Nature Communications, 11, Article 3163. https://doi.org/10.1038/s41467-020-16960-9
Hageraats, S., Keune, K., Stankic, S., Stanescu, S., Tromp, M., & Thoury, M. (2020). X-ray Nanospectroscopy Reveals Binary Defect Populations in Sub-micrometric ZnO Crystallites. Journal of Physical Chemistry C, 124(23), 12596-12605. https://doi.org/10.1021/acs.jpcc.0c03381
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
Puthenkalathil, R. C., Etinski, M., & Ensing, B. (2020). Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study. Physical Chemistry Chemical Physics, 22(19), 10447-10454. https://doi.org/10.1039/c9cp06770a
Govindarajan, N. (2020). Modeling solvent effects in catalytic reactions for energy conversion. [Thesis, fully internal, Universiteit van Amsterdam].
Krishna, R., & van Baten, J. M. (2020). Using Molecular Simulations for Elucidation of Thermodynamic Nonidealities in Adsorption of CO2-Containing Mixtures in NaX Zeolite. ACS Omega, 5(32), 20535-20542. https://doi.org/10.1021/acsomega.0c02730
Arjun, A., & Bolhuis, P. G. (2020). Rate Prediction for Homogeneous Nucleation of Methane Hydrate at Moderate Supersaturation Using Transition Interface Sampling. Journal of Physical Chemistry B, 124(37), 8099-8109. https://doi.org/10.1021/acs.jpcb.0c04582