Fuzzy c-means clustering (FCM) is a clustering method which is based on the partial membership concept. As with the other clustering methods, FCM applies a distance to cluster the data. While the Euclidean distance is widely-used to perform the clustering task, other distances have been suggested in the literature. In this paper we study the use of a weighted combination of metrics in FCM clustering ...

A one-pot protocol, effecting 14-fold bromination with elemental bromine, has afforded copper β-octabromo-meso-tris (2,6-dibromo-3,5-dimethoxyphenyl) corrole, a new bis-pocket metallocorrole. The Cu complex underwent smooth demetalation under reductive conditions, affording the free corrole ligand, which in turn could be readily complexed to MnIII and AuIII. A single-crystal X-ray structure was ...

A one-pot protocol, effecting 14-fold bromination with elemental bromine, has afforded copper beta-octabromo-meso-tris(2,6-dibromo-3,5-dimethoxyphenyl)corrole, a new bis-pocket metallocorrole. The Cu complex underwent smooth demetalation under reductive conditions, affording the free corrole ligand, which in turn could be readily complexed to Mn^III and Au^III.A single-crystal ...

We present an implementation of single residues for response functions to arbitrary order using a recursive approach. Explicit expressions in terms of density-matrix-based response theory for the single residues of the linear, quadratic, cubic, and quartic response functions are also presented. These residues correspond to one-, two-, three- and four-photon transition matrix elements. The newly ...

We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules ...

A 2-compartment electrodialytic cell set-up for treatment of solid materials has in many respects proven superior to other types of cells in removing heavy metals from sediments. Most notably, remediation times were shorter, energy consumption was lower and higher removal efficiencies were observed. By employing multivariate modelling and investigating additional experimental variables, the ...

New derivations of origin-independent expressions for the electric permittivity are presented, starting either from the response function of the current density that defines the absorption coefficient, or from the off-resonance single-photon scattering amplitude that leads to the Kramers–Heisenberg dispersion formula. The resulting expression for the permittivity is compared with earlier work ...

We present the first origin-independent approach for the treatment of two-photon circular dichroism (TPCD) using coupled cluster methods. The approach is assessed concerning its behavior on the choice of the basis set and different coupled cluster methods. We also provide a comparison of results from CC2 with those from density functional theory using the CAM-B3LYP functional. Concerning the basis ...

What makes organometallic chemistry sustainable, or at least could make it more sustainable? A practical concept that allows us to set deliverable sustainability goals is Istvan Horváth’s sustainable definition of sustainability: Resources including energy should be used at a rate at which they are replaced naturally and the generation of waste cannot be faster than the rate of their remediation. ...

A new Negishi-type cross-coupling of 2-bromophosphinine has been developed. The new method expands the scope of palladium-catalyzed couplings to monobromophosphinines, which have been considered as poor substrates so far. Moreover, aryl-, alkenyl-, and alkynylzinc bromides were found to be effective coupling partners.