Gauge-origin independent calculations of Jones birefringence

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

When is it biological control? A framework of definitions, mechanisms, and classifications

Biological control, or biocontrol, is the exploitation of living agents (incl. viruses) to combat pestilential organisms (incl. pathogens, pests, and weeds) for diverse purposes to provide human benefits. Thus, during the last century the practices and concepts involved have evolved in separate streams associated with distinct scientific and taxonomic disciplines. In parallel developments, there have been increasing references to biological control in industrial contexts and legislation, resulting in conceptual and terminological disintegration. The aim of this paper is to provide a global conceptual and terminological platform that facilitates future development of the field. We review use of previously suggested terms in key fields (e.g., phytopathology, entomology, and weed science), eliminate redundant terminology, identify three principles that should underpin the concept, and then present a new framework for biological control, rooted in seminal publications. The three principles establish that (1) only living agents can mediate biological control, (2) biological control always targets a pest, directly or indirectly, and (3) all biocontrol methods can be classified in four main categories depending on whether resident agents are utilized, with or without targeted human intervention (conservation biological control and natural biological control, respectively) or agents are added for permanent or temporary establishment (classical biological control and augmentative biological control, respectively). Correct identification of what is, and is not, biological control can help efforts to understand and optimize biological pest control for human and environmental benefits. The new conceptual framework may contribute to more uniform and appropriate regulatory approaches to biological control, and more efficient authorization and application of biocontrol products

Evaluation of reticuloruminal pH measurements from individual cattle: sampling strategies for the assessment of herd status

The application of pH observations to clinical practice in dairy cattle is based on criteria derived primarily from single time-point observations more than 20 years ago. The aims of this study were to evaluate these criteria using data collected using continuous recording methods; to make recommendations that might improve their interpretation; and to determine the relationship between the number of devices deployed in a herd and the accuracy of the resulting estimate of the herd-mean reticuloruminal pH. The study made use of 815,475 observations of reticuloruminal pH values obtained from 75 cattle in three herds (one beef and two twice-daily milking herds) to assess sampling strategies for the diagnosis of sub-acute rumen acidosis (SARA), and to evaluate the ability of different numbers of bolus devices to accurately estimate the true herd-mean reticuloruminal pH value at any time. The traditional criteria for SARA provide low diagnostic utility, the probability of detection of animals with pH values below specified thresholds being affected by a strong effect of time of day and herd. The analysis suggests that regardless of time of feeding, sampling should be carried out in the late afternoon or evening to obtain a reasonable probability of detection of animals with pH values below the threshold level. The among-cow variation varied strongly between herds, but for a typical herd, if using reticuloruminal pH boluses to detect a predisposition to fermentation disorders while feeding a diet that is high in rapidly fermentable carbohydrates, it is recommended to use a minimum of nine boluses