Category: News

3rd Edition of Understanding Molecular Simulation

News

D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 3rd ed. (Academic Press, San Diego, 2023) A copy can be obtained from the Elsevier website https://shop.elsevier.com/books/understanding-molecular-simulation/frenkel/9780323902922, and with the promo code “CHEM30” one can get a 30% reduction.   

Cover of Digital Discovery

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M. V. Gil, K. M. Jablonka, S. García, C. Pevida, and B. Smit, Biomass to energy: A machine learning model for optimum gasification pathways Digital Discovery 2, 929 (2023) http://dx.doi.org/10.1039/D3DD00079F

Cover of ACS Central Science

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K. M. Jablonka, A. S. Rosen, A. S. Krishnapriyan, and B. Smit, An Ecosystem for Digital Reticular Chemistry ACS Cent Sci 9 (4), 563 (2023) http://dx.doi.org/10.1021/acscentsci.2c01177

Publication in Nature Materials

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A subtitle of this work: Machine learning without data! S. M. Moosavi, B. Á. Novotny, D. Ongari, E. Moubarak, M. Asgari, Ö. Kadioglu, C. Charalambous, A. Ortega-Guerrero, A. H. Farmahini, L. Sarkisov, S. Garcia, F. Noé, and B. Smit, A data-science approach to predict the heat capacity of nanoporous materials Nat Mater  (2022) http://dx.doi.org/10.1038/s41563-022-01374-3   (…)

Perspective in Nature Chemistry: Pancakes and Chemical Data

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See the press release: https://actu.epfl.ch/news/chemical-data-management-an-open-way-forward-6/  Kevin and Luc have written their vision on Open Science and Chemical  Data in:  K. M. Jablonka, L. Patiny, and B. Smit, Making the collective knowledge of chemistry open and machine actionable Nat Chem 14 (4), 365 (2022) http://dx.doi.org/10.1038/s41557-022-00910-7    

Publication in Nature Chemistry

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Kevin, Daniele and Mohamad inspired by one of the life lines of “How to become a millionaire” for a model to predict oxidation states of MOFs. Interested: K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks Nat Chem (2021) http://dx.doi.org/10.1038/s41557-021-00717-y

Cover of JACS

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The perspective of Mohamad and Kevin on a cover of JACS. S. M. Moosavi, K. M. Jablonka, and B. Smit, The Role of Machine Learning in the Understanding and Design of Materials J Am Chem Soc  (2020) http://dx.doi.org/10.1021/jacs.0c09105  

Cover of ACS Central Science

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The perspective of Daniele and Leopold on the cover of ACS Central Science. D. Ongari, L. Talirz, and B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution ACS Cent. Sci.  (2020) http://dx.doi.org/10.1021/acscentsci.0c00988

Sauradeep wins the world finals of FameLab

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Here is his winning presentation:

Sauradeep wins Swiss Finals of FameLab

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You can find an interview with Sauradeep here: https://actu.epfl.ch/news/sauradeep-majumdar-winner-of-famelab-switzerland-2/? See here his winning presentation for the Swiss edition of FameLab