Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Alexandra Simperler"'
Autor:
Nadja Adamovic, Miguel Banares, Bojan Boskovic, Małgorzata Celuch, Costas Charitidis, Donna Dykeman, Gerhard Goldbeck, Gerard Kada, Ioannis Kakogiannos, Athanasios Katsavrias, Ferry Kienberger, Georgios Konstantopoulos, Elias Koumoulos, Mirco Kröll, Argiris Laskarakis, Stergos Logothetidis, Nikolaos Nikoloudakis, Rui de Oliveira, Nello Li Pira, Alan Ryder, Marco Sebastiani, Dionysios Semitekolos, Alexandra Simperler, Nikolaj Zangernberg
This co-creation workshop event was organised by the H2020 project NanoMECommonswith the support of the European Materials Modelling Council (EMMC ASBL)and the European Materials Characterisation Council (EMCC).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f4f03d90ad6c5451c91962364714604
Publikováno v:
The Journal of Physical Chemistry A. 124:2460-2472
Determining stability constants of uranyl complexes with the principal functional groups in siderophores and identifying stability series is of great importance to predict which siderophore classes preferentially bind to UVI and, hence, impact uraniu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ad8b49b1820524722925d4065c04c99
https://doi.org/10.1021/acs.jpca.9b10649
https://doi.org/10.1021/acs.jpca.9b10649
Autor:
Alexandra Simperler, Emanuele Ghedini, Jesper Friis, Gerhard Goldbeck, Georg Schmitz, Adham Hashibon
The poster shows the ongoing effort to create an ontology for materials modelling; pave the road for semantic interoperability within the field of materials modelling. The outcome is to bring to materials modelling same benefits that similar ontologi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______4094::344b16223cd985cf935c52609929d201
http://hdl.handle.net/11585/679835
http://hdl.handle.net/11585/679835
The objective of this White Paper is to help materials modelling software owners in exploring options to add to the existing universe of software, in particular to distribute their software more widely, to support the chemicals, materials and manufac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad3c1807625af9743be00daa9af2e0f7
Autor:
Alexandra Simperler
Lightning talk presented at Collaborations Workshop 2019 organised by the Software Sustainability Institute.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59aa1cbd6de7459d62605525385a8e7c
Autor:
Matthew E, Kirby, Alexandra, Simperler, Samuel, Krevor, Dominik J, Weiss, Jason L, Sonnenberg
Publikováno v:
The journal of physical chemistry. A. 122(40)
Uranium (U
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2ddafdfc847818659633484a1a0a9559
https://pubmed.ncbi.nlm.nih.gov/30179472
https://pubmed.ncbi.nlm.nih.gov/30179472
Autor:
Alexandra Simperler, Michael R. Templeton, Li Ling, Tom Bond, Wenhui Gan, Nigel Graham, Xin Yang
N-Nitrosodimethylamine (NDMA) is a potent carcinogen and can be produced during chloramination of drinking water and wastewater. Computational chemistry methods were used for the first time to calculate molecular descriptors for 64 NDMA precursors co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28d55e7c765f1906eb0dfd9076095f71
https://surrey.eprints-hosting.org/813913/
https://surrey.eprints-hosting.org/813913/
Autor:
Adam S. Chatterley, Jan R. R. Verlet, Daniel A. Horke, Ciarán R. S. Mooney, Helen H. Fielding, Alexandra Simperler
Publikováno v:
Chemical science, 2013, Vol.4(3), pp.921-927 [Peer Reviewed Journal]
The green fluorescent protein (GFP) is employed extensively as a marker in biology and the life sciences as a result of its spectacular fluorescence properties. Here, we employ femtosecond time-resolved photoelectron spectroscopy to investigate the u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16f79a27845ef561a6955927918471c9
https://doi.org/10.1039/c2sc21737f
https://doi.org/10.1039/c2sc21737f
Publikováno v:
International Journal for Multiscale Computational Engineering. 7:409-417
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7b6a6191d8efb1bbf5a7ee01f4d30d5
https://doi.org/10.1615/intjmultcompeng.v7.i5.30
https://doi.org/10.1615/intjmultcompeng.v7.i5.30
Autor:
Gerhard Zifferer, William Jones, Reenu Chopra, Andreas Kornherr, Alexandra Simperler, W. D. Samuel Motherwell
Publikováno v:
Carbohydrate Research. 342:1470-1479
Isothermal-isobaric molecular dynamics simulations are used to calculate the specific volume of models of trehalose and three amorphous trehalose-water mixtures (2.9%, 4.5% and 5.3% (w/w) water, respectively) as a function of temperature. Plots of sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::916a90200deb7989d1a040873a3cfaad
https://doi.org/10.1016/j.carres.2007.04.011
https://doi.org/10.1016/j.carres.2007.04.011