Asymmetric catalysis is essential for the synthesis of chiral compounds such as pharmaceuticals, agrochemicals, fragrances, and flavors. For rational improvement of asymmetric reactions, detailed mechanistic insights are required. The usefulness of quantum mechanical (QM) studies for understanding the stereocontrol of asymmetric reactions was first demonstrated around 40 years ago, with impressive ...

Background: Quorum sensing (QS) is a cell-to-cell communication system used by bacteria to regulate activities such as virulence, bioluminescence and biofilm formation. The most common QS signals in Gram-negative bacteria are N-acyl-homoserine lactones (AHLs). Aliivibrio salmonicida is the etiological agent of cold water vibriosis in Atlantic salmon, a disease which occurs mainly during seasons ...

This study presents the application of a costeffective, unmanned aerial vehicle (UAV) to investigate calving dynamics at a major marine-terminating outlet glacier draining the western sector of the Greenland ice sheet. The UAV was flown over Store Glacier on three sorties during summer 2013 and acquired over 2000 overlapping, geotagged images of the calving front at an ∼ 40 cm ground sampling ...

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 ...

Trough mouth fans (TMF) situated at the mouths of formerly glaciated cross-shelf troughs are important paleoclimatic archives. Whereas the sedimentary processes of large, low-gradient TMFs have received considerable interest, little attention has been paid to the other end member of this landform class, i.e. TMFs with higher slope gradients. Detailed swath-bathymetric data and seismic profiles from ...

We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density ...

Chemometrics was used to develop a multivariate model based on 46 previously reported electrodialytic remediation experiments (EDR) of five different harbour sediments. The model predicted final concentrations of Cd, Cu, Pb and Zn as a function of current density, remediation time, stirring rate, dry/wet sediment, cell set-up as well as sediment properties. Evaluation of the model showed that ...

Background: In this epidemiological study we described the characteristics of spatio-temporal gait parameters among a representative, population-based sample of 890 community-dwelling people aged 65 to 90 years. In addition, we investigated the associations between certain gait parameters and a history of falls in study participants. <p>Methods: In descriptive analyses spatio-temporal gait parameters ...