Molecular Surfaces, van der Waals Radii and Electrostatic Potentials in Relation to Noncovalent Interactions

We investigate two questions relating to the use of electrostatic potentials in interpreting and predicting noncovalent interactions. First, is the molecular surface defined by the 0.001 au contour of the electronic density a reasonable one, in terms of its relationship to the van der Waals radii of the component atoms? Second, how does the electrostatic potential vary with distance in different directions from the nuclei of covalently-bonded atoms? We address these questions computationally, at the density functional B3PW91/6-31G(d,p) level

Halogen bonding in hypervalent iodine and bromine derivatives: Halonium salts

Halogen bonds have been identified in a series of ionic compounds involving bromonium and iodonium cations and several different anions, some also containing hypervalent atoms. The hypervalent bromine and iodine atoms in the examined compounds are found to have positive Ï\u83-holes on the extensions of their covalent bonds, while the hypervalent atoms in the anions have negative Ï\u83-holes. The positive Ï\u83-holes on the halogens of the studied halonium salts determine the linearity of the short contacts between the halogen and neutral or anionic electron donors, as usual in halogen bonds

Supplementary data for the article: Andrić, J. M.; Misini-Ignjatović, M. Z.; Murray, J. S.; Politzer, P.; Zarić, S. D. Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies. ChemPhysChem 2016, 2035–2042. https://doi.org/10.1002/cphc.201501200

Supplementary material for: [https://doi.org/10.1002/cphc.201501200]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2289

Postfledging Survival, Movements, and Dispersal of Ring Ouzels (Turdus torquatus)

We thank Invercauld Estate for cooperation with access to Glen Clunie. S. Redpath, J. Wilson, and S. Roos provided valuable comments on the manuscript. This study was funded by the Royal Society for the Protection of Birds, Scottish Natural Heritage, and the Cairngorms National Park Authority. J.L.L. was supported by the Natural Environment Research Council.Peer reviewedPublisher PD

Bostonia: v. 64, no. 1

Founded in 1900, Bostonia magazine is Boston University's main alumni publication, which covers alumni and student life, as well as university activities, events, and programs

The North Wyke Farm Platform: A New UK National Capability for Research into Sustainability of Agricultural Temperate Grassland Management

The North Wyke Farm Platform is a new UK National Capability that will enable studies that can be closely monitored and controlled under different land-use options at the farm-scale. As a Biotechnology and Biological Sciences Research Council-funded National Capability, the Farm Platform provides centralised scientific facilities including core data (field and water chemistry, water flow rates, greenhouse gas emissions from soils, livestock and agronomic data, and farm management records). Access to the Farm Platform for experimental work or to data will be available to other research users and collaborators. This shared approach will enhance the depth and breadth of information gained for the benefit of the wider community

The North Wyke Farm Platform: Methodologies Used in the Remote Sensing of the Quantity and Quality of Drainage Water

The North Wyke Farm Platform(NWFP) for agri-environmental research in temperate grassland was established in the UK in 2010 (Orr et al. 2011). Here we describe the instrumentation and methodologies used to monitor the quantity and quality of drainage water at a total of 15 H-flumes draining 5 sub-catchments within three farmlets. Each of 15 flume laboratories is supplied with 3 kW of mains power and connected to both fibre optic and UHF (Ultra High Frequency) radio networks for data exchange. The radio data network also provides telemetry for rain gauges and soil temperature/moisture probes located away from the flumes and within the catchment blocks. Water flow is measured using bubbler flow meters and when flow is above a defined threshold level, water is pumped into bespoke 13-litre stainless steel bypass cells on a 15-minute cycle using bi-directional peristaltic pumps. A range of sensors located within the bypass cells measure the following water quality parameters: nitrate, ammonium, dissolved organic carbon, temperature, conductivity, turbidity, pH and dissolved oxygen. Total phosphorus and ortho phosphorus are measured at one flume in each farmlet. Networked auto-samplers are also provided at each flume site for the measurement of other wa-ter quality parameters as required. All data are logged and sent to a dedicated server at a 15 min resolution while a web front end allows advanced visualization capabilities and remote control of the entire system. The system is configured to allow for flexibility and future expansion to a wider range of parameters