Multiple-component covalent organic frameworks

Autor: Ning Huang, Lipeng Zhai, Damien E. Coupry, Matthew A. Addicoat, Keiko Okushita, Katsuyuki Nishimura, Thomas Heine, Donglin Jiang

Publikováno v: Nature Communications, Vol 7, Iss 1, Pp 1-12 (2016)

Covalent organic frameworks are crystalline porous polymers integrating molecular building blocks into periodic structures. Here, the authors report a general multiple-component condensation strategy that enables the use of one knot and two or three

Externí odkaz: https://doaj.org/article/577db7b97ab04ed8a3c95fd5399e93f9

Explicit treatment of hydrogen bonds in the universal force field: validation and application for metal-organic frameworks, hydrates, and host-guest complexes

Autor: Damien E. Coupry, Matthew Addicoat, Thomas Heine

A straightforward means to include explicit hydrogen bonds within the Universal Force Field (UFF) is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an expl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed6a4a28b87e2a909256e10e43ad8f61
https://irep.ntu.ac.uk/id/eprint/31058/1/PubSub8593_Addicoat.pdf

Extension of the universal force field for metal–organic frameworks

Autor: Damien E. Coupry, Matthew A. Addicoat, Thomas Heine

We have extended the Universal Force Field for Metal-Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database (Chem. Mater. 2014, 26, 6185). T

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5c95458b630b574a7af87e19bf25d99
https://irep.ntu.ac.uk/id/eprint/29436/1/PubSub6920_Addicoat.pdf

Controlling embedment and surface chemistry of nanoclusters in metal-organic frameworks

Autor: Damien E. Coupry, Petko St. Petkov, Matthew Addicoat, Petra Ágota Szilágyi, Thomas Heine, J Butson, Martin Saunders, Hyunjeong Kim, Charlotte Buckley, Kane M. O'Donnell

Publikováno v: Coupry, D E, Butson, J, Petkov, P S, Saunders, M, O'Donnell, K, Kim, H, Buckley, C, Addicoat, M, Heine, T & Szilágyi, P Á 2016, ' Controlling embedment and surface chemistry of nanoclusters in metal-organic frameworks ', Chemical Communications, vol. 52, no. 29, pp. 5175-8 . https://doi.org/10.1039/c6cc00659k

A combined theoretical and experimental approach demonstrates that nanocluster embedment into the pores of metal-organic frameworks (MOF) may be influenced by the chemical functionalisation of the MOF. Furthermore, this results in the surface functio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d372d0b72178ed32fb4af5adc4aee501
https://pubmed.ncbi.nlm.nih.gov/26996770

Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap?

Autor: Engelbert Redel, Tsuneaki Sakurai, Thomas Heine, Yusuke Tsutsui, Jianxi Liu, Peter Lindemann, Sabine Schlabach, Shu Seki, Damien E. Coupry, Satoru Yoneda, Goran Kilibarda, Matthew Addicoat, Zhengbang Wang, Wencai Zhou, Ian A. Howard, Christof Wöll, Jinxuan Liu

Publikováno v: ResearcherID

For inorganic semiconductors crystalline order leads to a band structure which gives rise to drastic differences to the disordered material. An example is the presence of an indirect band gap. For organic semiconductors such effects are typically not

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94b04b979d5b62bcc8e68ced17856263
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=CCC&KeyUT=CCC:000356390300043&KeyUID=CCC:000356390300043