A strong inhomogeneous static electric field is used to spatially disperse a supersonic beam of polar molecules, according to their quantum state. We show that the molecules residing in the lowest-lying rotational states can be selected and used as targets for further experiments. As an illustration, we demonstrate an unprecedented degree of laser-induced one-dimensional alignment (cos;(2)theta_(2D)=0.97) and strong orientation of state-selected iodobenzene molecules. This method should enable experiments on pure samples of polar molecules in their rotational ground state, offering new opportunities in molecular science.

A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers The Journal of Chemical Physics 147, 054106 (2017); https://doi.org/10.1063/1.4985890 THE JOURNAL OF CHEMICAL PHYSICS 139, 224706 (2013) Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

Supersonic beams of polar molecules are deflected using inhomogeneous electric fields. The quantumstate-selectivity of the deflection is used to spatially separate molecules according to their quantum state. A detailed analysis of the deflection and the obtained quantum-state selection is presented. The rotational temperatures of the molecular beams are determined from the spatial beam profiles and are all approximately 1 K. Unprecedented degrees of laser-induced alignment ( cos 2 θ2D = 0.972) and orientation of iodobenzene molecules are demonstrated when the state-selected samples are used. Such state-selected and oriented molecules provide unique possibilities for many novel experiments in chemistry and physics.

There is currently limited understanding of the role played by haemodynamic forces on the processes governing vascular development. One of many obstacles to be overcome is being able to measure those forces, at the required resolution level, on vessels only a few micrometres thick. In this paper, we present an in silico method for the computation of the haemodynamic forces experienced by murine retinal vasculature (a widely used vascular development animal model) beyond what is measurable experimentally. Our results show that it is possible to reconstruct high-resolution three-dimensional geometrical models directly from samples of retinal vasculature and that the lattice-Boltzmann algorithm can be used to obtain accurate estimates of the haemodynamics in these domains. We generate flow models from samples obtained at postnatal days (P) 5 and 6. Our simulations show important differences between the flow patterns recovered in both cases, including observations of regression occurring in areas where wall shear stress (WSS) gradients exist. We propose two possible mechanisms to account for the observed increase in velocity and WSS between P5 and P6: (i) the measured reduction in typical vessel diameter between both time points and (ii) the reduction in network density triggered by the pruning process. The methodology developed herein is applicable to other biomedical domains where microvasculature can be imaged but experimental flow measurements are unavailable or difficult to obtain.

abYsis is a web-based antibody research system that includes an integrated database of antibody sequence and structure data. The system can be interrogated in numerous ways -from simple text and sequence searches to sophisticated queries that apply 3D structural constraints. The publicly available version includes pre-analysed sequence data from EMBL-ENA and Kabat as well as structure data from the PDB. A researcher's own sequences can also be analysed through the web interface.A defining characteristic of abYsis is that sequences are automatically numbered with a series of popular schemes such as Kabat and Chothia and then annotated with key information such as CDRs and potential post-translational modifications. A unique aspect of abYsis is a set of residue frequency tables for each position in an antibody, allowing 'unusual residues' (those rarely seen at a particular position) to be highlighted and decisions to be made on which mutations may be acceptable. This is especially useful when comparing antibodies from different species.