Picture by Sebastian Caro Ortiz
New iRASPA/RASPA Workshop coming up
A group of authors including researchers and alumni from the Van ‘t Hoff Institute for Molecular Sciences (HIMS) have just completed a four-volume reference work covering the fundamentals and key applications of porous materials. This “Handbook of Porous Materials” will be published in November by World Scientific Publishers in a digital and a print edition.
Brick-CFCM is new molecular simulation code for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble.
Over 14,000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search.
Announcement: One-day online iRASPA/RASPA workshop on Thursday January 20, 2022. Times: 9h00 – 16h45 CET (Central European Time).
This workshop/school focuses on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA.
A half-day, online workshop on introduction to molecular simulation and visualization using the force-field based molecular simulation code RASPA. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1/2 day workshop, besides lectures on the basics of MD/MC, we will also demo the practical side of simulations using iRASPA/RASPA.
This RASPA workshop is held at Wrocław University of Science and Technology (Wrocłow, Poland) as a Erasmus Mundus Master school and focuses on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials and applying the RASPA molecular simulation code to practical examples. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon.
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