Zobrazeno 1 - 10
of 510
pro vyhledávání: '"Berend Smit"'
Autor:
Nency P. Domingues, Seyed Mohamad Moosavi, Leopold Talirz, Kevin Maik Jablonka, Christopher P. Ireland, Fatmah Mish Ebrahim, Berend Smit
Publikováno v:
Communications Chemistry, Vol 5, Iss 1, Pp 1-8 (2022)
Metal-organic frameworks with desirable properties can be designed through careful choice of linker and node combinations, but achieving the synthesis of a desired MOF is complex and dependent on many experimental variables. Here, a genetic algorithm
Externí odkaz:
https://doaj.org/article/a00bf58e3d6b44e683bce23b026428f1
Autor:
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods
Externí odkaz:
https://doaj.org/article/ef56a83500024ae0acb300450c076df1
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
Identifying optimal materials in multiobjective optimization problems represents a challenge for new materials design approaches. Here the authors develop an active-learning algorithm to optimize the Pareto-optimal solutions successfully applied to t
Externí odkaz:
https://doaj.org/article/5e35ebe9396e4369baa0deb7485d7deb
Autor:
Samantha L. Anderson, Peter G. Boyd, Andrzej Gładysiak, Tu N. Nguyen, Robert G. Palgrave, Dominik Kubicki, Lyndon Emsley, Darren Bradshaw, Matthew J. Rosseinsky, Berend Smit, Kyriakos C. Stylianou
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-2 (2022)
Externí odkaz:
https://doaj.org/article/e413e192a53440adb5bce2aa792b42ca
Publikováno v:
ACS Central Science, Vol 6, Iss 11, Pp 1890-1900 (2020)
Externí odkaz:
https://doaj.org/article/eb011b656c9043cea8e65348269eea6d
Autor:
Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
At present there are databases with over 500,000 predicted or synthesized MOF structures, yet a method to establish whether a new material adds new information does not exist. Here the authors propose a machine-learning based approach to quantify the
Externí odkaz:
https://doaj.org/article/1372a595c9304ad5a57637579b729d38
Autor:
Gerald Bauer, Daniele Ongari, Davide Tiana, Patrick Gäumann, Thomas Rohrbach, Gerard Pareras, Mohamed Tarik, Berend Smit, Marco Ranocchiari
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-8 (2020)
The Co-catalysed hydroformylation of olefins produces selectively linear but not branched aldehydes. Here, the authors show that microporous MOFs increase the olefins density in the pores beyond neat conditions allowing high branched selectivity thro
Externí odkaz:
https://doaj.org/article/6810a322a4eb42448c097c9a3a0171db
Publikováno v:
ACS Central Science, Vol 5, Iss 11, Pp 1813-1823 (2019)
Externí odkaz:
https://doaj.org/article/46c06d59b73c465790b55684b4844abc
Publikováno v:
ACS Central Science, Vol 5, Iss 10, Pp 1663-1675 (2019)
Externí odkaz:
https://doaj.org/article/9d1080b6cad544fea89937b1e1ffeef5
Autor:
Samantha L. Anderson, Peter G. Boyd, Andrzej Gładysiak, Tu N. Nguyen, Robert G. Palgrave, Dominik Kubicki, Lyndon Emsley, Darren Bradshaw, Matthew J. Rosseinsky, Berend Smit, Kyriakos C. Stylianou
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Metal-organic frameworks have shown promise as nanoreactors, facilitating the synthesis of molecules that are otherwise difficult to isolate. Here, the authors design a framework featuring unobstructed adenine linkers to which thymine molecules can b
Externí odkaz:
https://doaj.org/article/0f28c27dc06d49909bad2a05db0cba8d