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Shcherbin, Dmitri; Thorvaldsen, Andreas johan; Jonsson, Dan Johan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2011)[+][-]
Abstract: We present the first gauge-origin independent formulation of Jones birefringence at the Hartree–Fock level of theory. Gauge-origin independence is achieved through the use of London atomic orbitals. The implementation is based on a recently proposed atomic orbital-based response theory formulation that allows for the use of both time- and perturbation-dependent basis sets [Thorvaldsen, Ruud, Kristensen, Jørgensen, and Coriani, J. Chem. Phys. 129, 214108 (2008)]. We present the detailed expressions for the response functions entering the Jones birefringence when London atomic orbitals are used. The implementation is tested on a set of polar and dipolar molecules at the Hartree–Fock level of theory. It is demonstrated that London orbitals lead to much improved basis-set convergence, and that the use of small, conventional basis sets may lead to the wrong sign for the calculated birefringence. For large basis sets, London orbitals and conventional basis sets converge to the same results. URI: http://hdl.handle.net/10037/3909 File(s) in this item: 1
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Simpson, David; Benedictow, Anna; Berge, Halldis; Bergström, Robert; Emberson, Lisa D.; Fagerli, Hilde; Flechard, Chris R.; Hayman, Garry D.; Gauss, Michael; Jonson, Jan Eiof; Jenkin, Michael E.; Nyiri, Agnes; Richter, Cornelia; Semeena, Valiyavetil S.; Tsyro, Svetlana; Tuovinen, Juha Pekka; Valdebenito, Alvaro; Wind, Peter (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)[+][-]
Abstract: The Meteorological Synthesizing Centre-West (MSC-W) of the European Monitoring and Evaluation Programme (EMEP) has been performing model calculations in support of the Convention on Long Range Transboundary Air Pollution (CLRTAP) for more than 30 years. The EMEP MSC-W chemical transport model is still one of the key tools within European air pollution policy assessments. Traditionally, the model has covered all of Europe with a resolution of about 50 km × 50 km, and extending vertically from ground level to the tropopause (100 hPa). The model has changed extensively over the last ten years, however, with flexible processing of chemical schemes, meteorological inputs, and with nesting capability: the code is now applied on scales ranging from local (ca. 5 km grid size) to global (with 1 degree resolution). The model is used to simulate photo-oxidants and both inorganic and organic aerosols. In 2008 the EMEP model was released for the first time as public domain code, along with all required input data for model runs for one year. The second release of the EMEP MSC-W model became available in mid 2011, and a new release is targeted for summer 2012. This publication is intended to document this third release of the EMEP MSC-W model. The model formulations are given, along with details of input data-sets which are used, and a brief background on some of the choices made in the formulation is presented. The model code itself is available at www.emep.int, along with the data required to run for a full year over Europe. URI: http://hdl.handle.net/10037/4915 File(s) in this item: 1
article.pdf (953.1Kb) -
The Methylococcus capsulatus (Bath) secreted protein, MopE*, binds both reduced and oxidized copper.Ve, Thomas; Mathisen, Karina; Helland, Ronny; Karlsen, Odd Andre; Fjellbirkeland, Anne; Røhr, Åsmund Kjendseth; Andersson, K. Kristoffer; Pedersen, Rolf B.; Lillehaug, Johan R.; Jensen, Harald B (Journal article; Tidsskriftartikkel; Peer reviewed, 2012)[+][-]
Abstract: Under copper limiting growth conditions the methanotrophic bacterium Methylococcus capsulatus (Bath) secrets essentially only one protein, MopE*, to the medium. MopE* is a copper-binding protein whose structure has been determined by X-ray crystallography. The structure of MopE* revealed a unique high affinity copper binding site consisting of two histidine imidazoles and one kynurenine, the latter an oxidation product of Trp130. In this study, we demonstrate that the copper ion coordinated by this strong binding site is in the Cu(I) state when MopE* is isolated from the growth medium of M. capsulatus. The conclusion is based on X-ray Near Edge Absorption spectroscopy (XANES), and Electron Paramagnetic Resonance (EPR) studies. EPR analyses demonstrated that MopE*, in addition to the strong copper-binding site, also binds Cu(II) at two weaker binding sites. Both Cu(II) binding sites have properties typical of non-blue type II Cu (II) centres, and the strongest of the two Cu(II) sites is characterised by a relative high hyperfine coupling of copper (A|| = 20 mT). Immobilized metal affinity chromatography binding studies suggests that residues in the N-terminal part of MopE* are involved in forming binding site(s) for Cu(II) ions. Our results support the hypothesis that MopE plays an important role in copper uptake, possibly making use of both its high (Cu(I) and low Cu(II) affinity properties. URI: http://hdl.handle.net/10037/4450 File(s) in this item: 1
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