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Welcome to the “Laboratory of Molecular Simulation” , situated in the “Green Chemistry Wallis Campus”, Sion, building Industrie17.   The Laboratory is  directed by Prof. Berend Smit.

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latest-publications

S. Kampouri; T. N. Nguyen; C. P. Ireland; B. Valizadeh; F. M. Ebrahim et al. : Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles; Journal of Materials Chemistry. 2018-10-18. DOI : 10.1039/C7TA10225A.
A. Forse; M. Gonzalez; R. Siegelman; V. Witherspoon; S. Jawahery et al. : Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc); J. Am. Chem. Soc.. 2018. DOI : 10.1021/jacs.7b09453.
J. Wilhelm; D. Golze; L. Talirz; J. Hutter; C. Pignedoli : Toward GW Calculations on Thousands of Atoms; J. Phys. Chem. Lett.. 2018. DOI : 10.1021/acs.jpclett.7b02740.
S. Park; B. Kim; S. Choi; P. Boyd; B. Smit et al. : Text Mining Metal-Organic Framework Papers; J. Chem Inf. Model.. 2018. DOI : 10.1021/acs.jcim.7b00608.
A. Gladysiak; T. Nguyen; S. Anderson; P. Boyd; R. Palgrave et al. : Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks; Inorg. Chem.. 2018. DOI : 10.1021/acs.inorgchem.7b02761.