Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.Comment: Theoretical Chemistry Accounts, in pres

Selecting low-flammability plants as green firebreaks within sustainable urban garden design

In response to an increasing risk of property loss from wildfires at the urban–wildland interface, there has been growing interest around the world in the plant characteristics of urban gardens that can be manipulated to minimize the chances of property damage or destruction. To date, considerable discussion of this issue can be found in the ‘grey’ literature, covering garden characteristics such as the spatial arrangement of plants in relation to each other, proximity of plants to houses, plant litter and fuel reduction, and the use of low-flammability plants as green firebreaks [1,2,3,4]. Recently, scientific studies from a geographically wide range of fire-prone regions including Europe [5], the USA [6], Australia [7], South Africa [8], and New Zealand [9] have been explicitly seeking to quantify variation among plant species with respect to different aspects of their flammability and to identify low-flammability horticultural species appropriate for implementation as green firebreaks in urban landscapes. The future prospects of this scientific work will ultimately depend on how successfully the results are integrated into the broader context of garden design in fire-prone regions at the urban–wildland interface. Although modern design of urban gardens must consider more than just the issue of green firebreaks, we and others [10,11] believe that selection of low-flammability plants should be high on the priority list of plant selection criteria in fire-prone regions

Calibrating assessment literacy through benchmarking tasks

© 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group. In calibration tasks students assess exemplar texts using criteria against which their own work will be assessed. Typically, these tasks are used in the context of training for peer assessment. Little research has been conducted on the benefits of calibration tasks, such as benchmarking, as learning opportunities in their own right. This paper examines a dataset from a long-running benchmarking task (∼500 students per semester, for four semesters). We investigate the relationship of benchmarking performance to other student outcomes, including ability to self-assess accurately. We show that students who complete the benchmarking perform better, that there is a relationship between benchmarking performance and self-assessment performance, and that students appreciate the support for learning that benchmarking tasks provide. We discuss implications for teaching and learning flagging the potential of calibration tasks as an under-explored tool

Interactions between solutes in displacement solutions and oil bearing rocks.

Studies of adsorption of several surfactants from aqueous solution onto kaolin have been made, such as might be employed in an enhanced oil recovery process. Investigations of the surfactants were carried out with regard to pH, ionic strength, temperature, the addition of short chain aliphatic alcohols, the addition of sacrificial complexing agents and various ion-exchanged forms of kaolin. The various forms of kaolin were synthesised to simulate the effect of clay contact with sea water and/or formation water. To try and understand the surfactant solution more fully an attempt was made to determine the number of bound Ca2+ ions and A13+ ions using an ion-selective electrode and atomic adsorption spectroscopy techniques. The results of the adsorption experiments show that monolayer coverage of the kaolin takes place, and the minimum adsorption is favoured by the following conditions: high pH, low ionic strength and elevated temperatures. The presence of butan-l-ol and sodiwn citrate are also beneficial. In the presence of high ionic strength solutions, the anionic surfactant may also be lost due to salt formation with the metal ion present and hence be precipitated from solution. In the absence of the short chain alcohols the adsorption isotherms of the anionic surfactants can be said! at low concentrations « 10-3 mol dm-3), to be due to electrostatic interactions between the edge of the clay particles and the charged surfactant. At higher concentrations the adsorption becomes limited due to the formation of micelles. At concentrations> 10-2 mol dm-3 the surfactants appear to desorb into solution. This is due to the resolubilisation of the adsorbed surfactant-metal ion species by the excess micelles which exist at these surfactant concentrations. The determination of bound counter ions has been investigated and found to give acceptable results comparable to those that would be expected, However, slight reservations are made as to the total accuracy of the test method. This study has been able to define the conditions which will allow various anionic surfactants to be used in conjooction with other chemical species in enhanced oil recovery processes for both land or sea based wells

Bone Marrow Stem Cell Treatment for Ischemic Heart Disease in Patients with No Option of Revascularization: A Systematic Review and Meta-Analysis

PMCID: PMC3686792This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited

Posterior Bearing Overhang Following Medial and Lateral Mobile Bearing Unicompartmental Knee Replacements

This study explores the extent of bearing overhang following mobile bearing Oxford unicompartmental knee replacement (OUKR) (Oxford Phase 3, Zimmer Biomet). The Oxford components are designed to be fully congruent, however knee movements involve femoral rollback, which may result in bearing overhang at the posterior margin of the tibial implant, with potential implications for; pain, wear, and dislocation. Movement is known to be greater, and therefore posterior overhang more likely to occur, with; lateral compared to medial implants, anterior cruciate ligament deficiency, and at extremes of movement. 24 medial, and 20 domed lateral, OUKRs underwent sagittal plane knee fluoroscopy during step‐up and forward lunge exercises. The bearing position was inferred from the relative position of the femoral and tibial components. Based on the individual component sizes and geometry the extent the posterior part of the bearing which overhung the posterior part of the tibial component was calculated. There was no significant posterior overhang in knees with medial implants. Knees with lateral domed implants exhibited overhang at flexion angles beyond 60°, the magnitude of which increased with increasing flexion angle, reaching a maximum of 50% of the bearing length at 140° (range 0‐140°). This demonstrates a clear difference between the kinematics, and prevalence and extent of posterior bearing overhang between medial and lateral OUKRs

Algorithms for optimizing drug therapy

BACKGROUND: Drug therapy has become increasingly efficient, with more drugs available for treatment of an ever-growing number of conditions. Yet, drug use is reported to be sub optimal in several aspects, such as dosage, patient's adherence and outcome of therapy. The aim of the current study was to investigate the possibility to optimize drug therapy using computer programs, available on the Internet. METHODS: One hundred and ten officially endorsed text documents, published between 1996 and 2004, containing guidelines for drug therapy in 246 disorders, were analyzed with regard to information about patient-, disease- and drug-related factors and relationships between these factors. This information was used to construct algorithms for identifying optimum treatment in each of the studied disorders. These algorithms were categorized in order to define as few models as possible that still could accommodate the identified factors and the relationships between them. The resulting program prototypes were implemented in HTML (user interface) and JavaScript (program logic). RESULTS: Three types of algorithms were sufficient for the intended purpose. The simplest type is a list of factors, each of which implies that the particular patient should or should not receive treatment. This is adequate in situations where only one treatment exists. The second type, a more elaborate model, is required when treatment can by provided using drugs from different pharmacological classes and the selection of drug class is dependent on patient characteristics. An easily implemented set of if-then statements was able to manage the identified information in such instances. The third type was needed in the few situations where the selection and dosage of drugs were depending on the degree to which one or more patient-specific factors were present. In these cases the implementation of an established decision model based on fuzzy sets was required. Computer programs based on one of these three models could be constructed regarding all but one of the studied disorders. The single exception was depression, where reliable relationships between patient characteristics, drug classes and outcome of therapy remain to be defined. CONCLUSION: Algorithms for optimizing drug therapy can, with presumably rare exceptions, be developed for any disorder, using standard Internet programming methods

Metal-directed columnar phase formation in tetrahedral zinc(II) and manganese(II) metallomesogens

New, non-discoid M(II) complexes [MCl2(L)] {M = Mn, Zn; L = 2,6-diformyl-4- methylphenolbis[3’,4’,5’-tris(hexadecyloxy)phenylimine]} have been prepared and shown to exhibit columnar mesophases, the nature of which was found to be metal-dependent. As analysed by DSC and small-angle X-ray diffraction experiments, the complex [ZnCl2(L)] exhibits a single mesophase with rectangular symmetry (Colr) between 46 and 145 °C, whereas the Mn(II) analogue [MnCl2(L)] displays a purely hexagonal mesophase (Colh) phase between 55 and 285 °C. By combining these results with those obtained from dilatometry, a model for the molecular organisation within the columnar mesophases is proposed. The single-crystal X-ray structure of the related complex [Zn(NO3)(L’)2]NO3.3MeOH {L’ = 2,6-diformyl-4-methylphenolbis[3’,4’,5’-tris(methoxy)phenylimine]} has been determined and supports the proposed mode of binding of the ligand to the metal via only one imine and a phenol