Bao, Z., Chang, G., Xing, H., Krishna, R., Ren, Q., & Chen, B. (2016). Potential of microporous metal-organic frameworks for separation of hydrocarbon mixtures. Energy & Environmental Science, 9(12), 3612-3641. https://doi.org/10.1039/c6ee01886f
Kumar, A., Lowe, C. P., Cohen Stuart, M. A., & Bolhuis, P. G. (2016). Trigger sequence can influence final morphology in the self-assembly of asymmetric telechelic polymers. Soft Matter, 12(7), 2095-2107. https://doi.org/10.1039/c5sm01453k
Kryven, I., Duivenvoorden, J., Hermans, J., & Iedema, P. (2016). Random Graph Approach to Multifunctional Molecular Networks. Macromolecular Theory and Simulations, 25(5), 449-465. https://doi.org/10.1002/mats.201600052
van den Ende, J. A., Ensing, B., & Cuppen, H. M. (2016). Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion. CrystEngComm, 18(23), 4420-4430. https://doi.org/10.1039/c5ce02550h
Brotzakis, Z. F., & Bolhuis, P. G. (2016). A one-way shooting algorithm for transition path sampling of asymmetric barriers. Journal of Chemical Physics, 145(16), Article 164112. https://doi.org/10.1063/1.4965882
Poursaeidesfahani, A., Torres-Knoop, A., Rigutto, M., Nair, N., Dubbeldam, D., & Vlugt, T. J. H. (2016). Computation of the heat and entropy of adsorption in proximity of inflection points. The Journal of Physical Chemistry. C, 120(3), 1727-1738. https://doi.org/10.1021/acs.jpcc.5b11606
Ramdin, M., Balaji, S. P., Vicent-Luna, J. M., Torres-Knoop, A., Chen, Q., Dubbeldam, D., Calero, S., de Loos, T. W., & Vlugt, T. J. H. (2016). Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations. Fluid Phase Equilibria, 418, 100-107. https://doi.org/10.1016/j.fluid.2015.09.041
Singhal, K. (2016). From flexibility to function: Molecular dynamics simulations of conformational changes in chaperones and photoreceptors. [Thesis, fully internal, Universiteit van Amsterdam].
Balestra, S. R. G., Bueno-Perez, R., Hamad, S., Dubbeldam, D., Ruiz-Salvador, A. R., & Calero, S. (2016). Controlling Thermal Expansion: A Metal-Organic Frameworks Route. Chemistry of Materials, 28(22), 8296-8304. https://doi.org/10.1021/acs.chemmater.6b03457
Poursaeidesfahani, A., Torres-Knoop, A., Dubbeldam, D., & Vlugt, T. J. H. (2016). Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble. Journal of Chemical Theory and Computation, 12(4), 1481-1490. https://doi.org/10.1021/acs.jctc.5b01230