Correction: Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization

The authors apologise that the comparison of calculated (HSE06) and experimental band gaps shown in Fig. 3 were incorrect, the experimental values did not match the presented UV-Vis spectra and Tauc plots. The figure is corrected as follows: The corrections shown here do not affect the conclusions in the paper. (Figure Presented).The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers

Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization

Metal-organic frameworks (MOFs) are a promising class of materials for optical applications, especially due to their modular design which allows fine-tuning of the relevant properties. The present theoretical study examines the Zr-based UiO-66-MOF and derivatives of it with respect to their optical properties. Starting from the well-known monofunctional amino- and nitro-functionalized UiO-66 derivatives, we introduce novel UiO-66-type MOFs containing bifunctional push-pull 1,4-benzenedicarboxylate (bdc) linkers. The successful synthesis of such a novel UiO-66 derivative is also reported. It was carried out using a para-nitroaniline (PNA)-based bdc-analogue linker. Applying density functional theory (DFT), suitable models for all UiO-66-MOF analogues were generated by assessing different exchange-correlation functionals. Afterwards, HSE06 hybrid functional calculations were performed to obtain the electronic structures and optical properties. The detailed HSE06 electronic structure calculations were validated with UV-Vis measurements to ensure reliable results. Finally, the refractive index dispersion of the seven UiO-66-type materials is compared, showing the possibility to tailor the optical properties by the use of functionalized linker molecules. Specifically, the refractive index can be varied over a wide range from 1.37 to 1.78

Software engineering techniques for the development of systems of systems

This paper investigates how existing software engineering techniques can be employed, adapted and integrated for the development of systems of systems. Starting from existing system-of-systems (SoS) studies, we identify computing paradigms and techniques that have the potential to help address the challenges associated with SoS development, and propose an SoS development framework that combines these techniques in a novel way. This framework addresses the development of a class of IT systems of systems characterised by high variability in the types of interactions between their component systems, and by relatively small numbers of such interactions. We describe how the framework supports the dynamic, automated generation of the system interfaces required to achieve these interactions, and present a case study illustrating the development of a data-centre SoS using the new framework

Composable Agents for Patient Flow Control - Preliminary Concepts

In this article we describe our research efforts in coping with a trade-off that can be often found in the control and optimization of todays business processes. Though centralized control may achieve better results in controlling the system behavior, there are usually social, technical and security constraints on applying centralized control. Distributed control on the other hand may cope with these constraints but also entails suboptimal results and communicational overhead. Our concept of composable agents tries to allow a dynamic and fluent transition between globalization and localization in business process control by adapting to the current real-world system structure. We are currently evaluating this concept in the framework of a patient flow control project at Charit'e Berlin. Todays applications of information technology face at least two major aspects of business settings. The first aspect is the partially or fully automated execution of complex business processes. This enfo..

Multiphase Consensus Communication in Collaborative Problem Solving

. The big strength of intelligent agents | their communicative abilities | can often change into a big hindrance in real-world applications of collaborative problem solving. One can often observe that communication overhead annihilates the merits of partitioning the given problem. In this article, I introduce a concept called dynamic reconguration that allows for adapting the multi agent system structure to the given problem structure thus saving communication costs. The main focus lies on a novel consensus protocol that supports this reconguration and assumes benevolent, trustworthy agents. Hence, it is like the whole reconguration approach itself mainly applicable for rather closed systems, e. g. information or control systems. The protocol claims to enhance the eciency of consensus nding by using several dierent phases of negotiation. 1 Introduction Todays information technology systems face a great demand for managing complex distributed business processes. Rece..

Ab-initio band structure calculations and ⁶¹Ni-Mößbauer studies of BaNiO₂, BaNiO₃ and CaNiN

The electron density distribution of the nickel compounds BaNiO2, BaNiO3 and CaNiN has been investigated experimentally by Ni-61 Mossbauer spectroscopy and theoretically by band structure calculations using the FP-LMTO (Full Potential Linear Muffin-Tin Orbital) method. For all compounds good agreement is found between the experimental and theoretical values of the electric field gradient q(exp.) and q(theor.) at the nickel site. BaNiO2 contains nickel in a square-planar coordination forming puckered chains of edge-sharing NiO4 squares. \q\ at nickel is large: q(exp.) = -15.7(1.5) . 10(21) Vm(-2) and q(theor.) = -15.59 . 10(21) V-m-2. The principal axis z is perpendicular to the NiO, squares. The crystal structure of BaNiO, contains face-sharing chains of NiO6 octahedra. In BaNiO3 q(Ni) is small: q(exp) = +/- 3.6 (2.0) . 10(21) Vm(-2) and q(theor.) = - 1.86 . 10(21) Vm(-2). Because of the small broadening of the Mossbauer resonance line the sign of q could not be determined experimentally. The nitridoniccolate CaNiN contains infinite linear chains The nitridoniccolate CaNiN contains infinite linear chains 1 over infinity [NiN2/2] which run perpendicular to the c axis. Unexpectedly, \q(Ni)/ in CaNiN is small: q(exp.)=0.0(2.0). 10(21)Vm(-2) and q(theor.)=-3.05 . 10(21)Vm(-2). Again the sign q(Ni) could not be determined experimentally. It is found theoretically that the small value of q(Ni) is caused by severe cancellation between sigma and pi contributions. [NiN2/2] which run perpendicular to the c axis. Unexpectedly, \q(Ni)\ in CaNiN is small: q(exp) = 0.0 (2.0) . 10(21) Vm(-2) and q(theor.) = -3.05 . 10(21) Vm(-2). Again the sign of q(Ni) could not be determined experimentally. It is found theoretically that the small value of q (Ni) is caused by severe cancellation between sigma and pi contributions