TY - JOUR A1 - Emmerling, Franziska A1 - Becker, Roland A1 - Reck, Günter T1 - Mixed crystal of bis(µ2-N,N-di-n-butyldithiocarbamato-S,S,S')-bis(N,N-di-n-butyldithiocarbamato-S,S')-di-zinc(II) and bis(µ2-N,N-di-n-butyldithiopercarbamato-S,O,O')-bis(N,N-di-n-butyldithiocarbamato-S,S')-di-zinc(II) N2 - The title compounds Zn2[S2CN(n-C4H9)2]4 1 and Zn2[(S(SO)CN(n-C4H9)2)(S2CN(n-C4H9)2)]2 3 build mixed crystals in the ratio 0.42: 0.58. Each compound forms dimers, in which the monomer moieties are related via a two-fold axis, coinciding with that of the monoclinic space group C2/c. The lattice parameters are a = 23.581(9), b = 17.112(5), c = 16.372(9) Å, and β = 128.33(3)°. KW - Crystal structure KW - Zinc KW - Dithiocarbamate KW - Dithiopercarbamate PY - 2007 DO - https://doi.org/10.1002/crat.200710956 SN - 0023-4753 SN - 1521-4079 SN - 0232-1300 VL - 42 IS - 10 SP - 1018 EP - 1023 PB - Wiley-VCH Verlag GmbH & Co. KGaA CY - Weinheim AN - OPUS4-17843 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Weber, M. A1 - Becker, Roland A1 - Köppen, Robert A1 - Durmaz, V. T1 - Classical hybrid Monte-Carlo simulations of the interconversion of hexabromocyclododecane N2 - In this paper, we investigate the interconversion processes of the major flame retardant - 1,2,5,6,9,10-hexabromocyclododecane (HBCD) - by the means of statistical thermodynamics based on classical force-fields. Three ideas will be presented. First, the application of classical hybrid Monte-Carlo simulations for quantum mechanical processes will be justified. Second, the problem of insufficient convergence properties of hybrid Monte-Carlo methods for the generation of low temperature canonical ensembles will be solved by an interpolation approach. Furthermore, it will be shown how free energy differences can be used for a rate matrix computation. The results of our numerical simulations will be compared to experimental results. KW - Markov process KW - Molecular dynamics KW - Rate matrix PY - 2007 SN - 1438-0064 VL - 07-31 SP - 1 EP - 18 PB - ZIB CY - Berlin AN - OPUS4-17841 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Ogrinc, N. A1 - Rossi, A. M. A1 - Durbiano, F. A1 - Becker, Roland A1 - Milavec, M. A1 - Bogozalec Kosir, A. A1 - Kakoulides, E. A1 - Ozer, H. A1 - Akcadag, F. A1 - Goenaga-Infante, H. A1 - Quaglia, M. A1 - Mallia, S. A1 - Umbricht, G. A1 - O'Connor, G. A1 - Guettler, B. T1 - Support for a European metrology network on food safety Food-MetNet N2 - This paper describes Food-MetNet, a coordinated preparatory initiative to establish the European Metrology Network on Food Safety (EMN-FS). Food-MetNet aims to establish a long-term ongoing dialogue between the metrology community and relevant stakeholders, in particular, European Union Reference Laboratories (EURLs), National Reference Laboratories (NRLs) and the Joint Research Centre (JRC). This dialogue is meant to support the collection of needs from stakeholders, the take-up of metrological research output and the development of the roadmaps needed to navigate future research. KW - Network KW - Metrology KW - Food KW - Safety KW - Stakeholders PY - 2021 DO - https://doi.org/10.1016/j.measen.2021.100285 VL - 18 SP - 1 EP - 4 PB - Elsevier AN - OPUS4-53740 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -