The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation.

The effect of heteroatoms on exchange coupling pathways and the presence of more than one coupling paths are investigated. The lone pairs of sp-hybridized heteroatoms contribute to aromaticity but do not play any pivotal role in the spin coupling between two spin centers. A conceptual model to describe this behavior of heteroatoms has been introduced, and we name it as the hetero-atom blocking effect.

Diborane Concatenation Leads to New Planar Boron Chemistry.

Diborane has long been realized to be analogous to ethylene in terms of its bonding MOs, both as to symmetries and splitting patterns. This naturally suggests an investigation to see whether other similar conjugated hydrocarbons manifest a similar boron-substituted and H supplemented borane. That is, for a conjugated hydrocarbon structure with a neighbor-paired resonance pattern, we propose to look at boranes where each carbon atom is replaced by a boron atom, and an H-atom pair is added to each double bond of the resonance structure, with one H above the molecular plane and one below.

Collaborative team-based health promotion in a primary care setting: The MOVE program.

Objective: To assess a primary care-based, physician-led physical activity program for primary care patients.

Design: Initial assessment of a physical activity program for feasibility, patient satisfaction, and effectiveness.

Setting: A primary care network in Edmonton, Alta.

Toward Molecular Magnets of Organic Origin via Anion-π Interaction Involving m-Aminyl Diradical: A Theoretical Study.

Here we study a set of novel magnetic organic molecular species with different halide ions (fluoride, chloride, bromide) absorbed ∼2 Å above or below the center of an aromatic π-ring in an m-aminyl diradical. Focus is on the nature of anion-π interaction and its impact on magnetic properties, specifically on magnetic anisotropy and on intramolecular magnetic exchange coupling. In the development of single molecule magnets, magnetic anisotropy is considered to be the most influential factor.

A high-spin organic diradical as a spin filter.

Here, in this work we have designed a molecular bridge structure which can be used as a spin filter where the prototypical highly ferromagnetic m-phenylene connected bis(aminoxyl) diradical is used as a bridging fragment between two semi-infinitely widened gold (Au) electrodes along the [100] direction. A state-of-the-art non-equilibrium Green function's (NEGF) method coupled with the density functional theory (DFT) was carried out on this two-probe molecular bridge system to understand its electrical spin transport characteristics. The spin current at various bias voltages from 0.

Borazine: spin blocker or not?

The spin blocker capacity of borazine is investigated. Specifically, meta-B-B, meta-N-N and para-B-N connected borazines are used as spin-blocker couplers comprised of a pair of radicals: two iminonitroxides (IN); IN and tetrathiafulvalene radical cations (TTF); or two TTFs. Density functional theory (DFT) is used to elucidate the spin blocker capacity of the linkage-specific (meta or para) borazine-coupler and elaborate the role of the lowest unoccupied molecular orbital (LUMO) in magnetic-exchange.

Clar theory extended for polyacenes and beyond.

An extension of Clar's classical sextet ideas is presented to allow resonance-based weak-pairing long bonds. As the prototypic illustration, the theory is developed in the context of polyacenes, where this extension is needed to properly understand what goes on in this sort of polymer, whose radicality increases with chain length. A quantification of these novel Clar-sextic ideas is made, and detailed computational results are reported for the polyacenes even to the limit of arbitrary long chains.

Flow network QSAR for the prediction of physicochemical properties by mapping an electrical resistance network onto a chemical reaction poset.

Usual quantitative structure-activity relationship (QSAR) models are computed from unstructured input data, by using a vector of molecular descriptors for each chemical in the dataset. Another alternative is to consider the structural relationships between the chemical structures, such as molecular similarity, presence of certain substructures, or chemical transformations between compounds. We defined a class of network-QSAR models based on molecular networks induced by a sequence of substitution reactions on a chemical structure that generates a partially ordered set (or poset) oriented graph that may be used to predict various molecular properties with quantitative superstructure-activity relationships (QSSAR).

Monitoring of international normalized ratios: comparison of community nurses with family physicians.

Objective: To determine whether community-based, nurse-led monitoring of the international normalized ratio (INR) in patients requiring long-term warfarin therapy was comparable to traditional physician monitoring.

Design: A retrospective cohort analysis of patients taking long-term warfarin therapy.

Setting: The study used data gathered from 3 family medicine clinics in a primary care network in Edmonton, Alta.

Are family physicians using the CHADS₂score? Is it useful for assessing risk of stroke in patients with atrial fibrillation?

Objective: To assess whether family physicians are using the CHADS(2) (congestive heart failure, hypertension, age ≥ 75, diabetes mellitus, and stroke or transient ischemic attack) score in the decision to initiate warfarin therapy to prevent stroke in patients with atrial fibrillation.

Design: Retrospective analysis of the medical records of patients with atrial fibrillation.

Setting: Data were gathered from records at 3 clinics in a primary care network in Edmonton, Alta.

Partially ordered sets: ranking and prediction of substances' properties.

There are at least two significant applications of partial order theory in chemistry: Ranking methods and substances' properties prediction. In both cases, a set of objects is endowed with a partial order relation e.g.

Do randomized controlled trials discuss healthcare costs?

Background: Healthcare costs, particularly pharmaceutical costs, are a dominant issue for most healthcare organizations, but it is unclear if randomized controlled trials (RCTs) routinely discuss costs. Our objective was to assess the frequency and factors associated with the inclusion of costs in RCTs.

Methods And Findings: We randomly sampled 188 RCTs spanning three years (2003-2005) from six high impact journals.

Who is driving continuing medical education for family medicine?

Introduction: Considerable time and money are invested in continuing medical education (CME) for family physicians (FPs) but the effectiveness is uncertain. The participation of FPs as coordinators and teachers is not well known. The goal of this project was to describe the role of FPs in organizing and teaching CME events that are accredited for FPs.

Push, pull, and plant: the personal side of physician immigration to alberta, Canada.

Background And Objectives: The global migration of physicians has led many international physicians to enter practice in Alberta, Canada. The study was designed to explore the personal side of migration and transition experiences of these international medical graduates (IMGs).

Methods: A qualitative study using telephone interviews and a semi-structured interview guide was used to interview 19 IMGs who are currently practicing and have held Part V, restricted or temporary practice licenses for less than 7 years.

Combinatorics of reaction-network posets.

Reaction networks are viewed as derived from ordinary molecular structures related in reactant-product pairs so as to manifest a chemical super-structure. Such super-structures then are candidates for applications in a general combinatoric chemistry. Notable additional characterization of a reaction super-structure occurs when such reaction graphs are directed, as for example when there is progressive substitution (or addition) on a fixed molecular skeleton.

What Electronic Structures and Geometries of Carborane Mono- and ortho-, meta-, and para-Diradicals are Preferred?

Structures, relative stabilities, singlet-triplet gaps, and the ground-state character of mono- and diradicals derived from the three icosahedral carborane cage isomers have been computed by unrestricted broken-symmetry DFT and by CASPT2 methods. Whereas the bond dissociation energies (BDE) leading to the carborane monoradicals are close to the benzene BDE, the most stable carborane radicals are derived from dissociations of hydrogens farthest away from the carbon atoms. All the monomeric carborane diradicals are determined to have singlet ground states.

Family medicine curriculum: improving the quality of academic sessions.

Unlabelled: PROBLEM ADDRESSED The Family Medicine Residency Program at the University of Alberta has used academic sessions and clinical-based teaching to prepare residents for private practice. Before the new curriculum, academic sessions were large group lectures given by specialists. These sessions lacked consistent quality, structured topics, and organization.

International medical graduates: learning for practice in Alberta, Canada.

Introduction: There is little known about the learning that is undertaken by physicians who graduate from a World Health Organization-listed medical school outside Canada and who migrate to Canada to practice. What do physicians learn and what resources do they access in adapting to practice in Alberta, a province of Canada?

Methods: Telephone interviews with a theoretical sample of 19 IMG physicians were analyzed using a grounded theory constant comparative approach to develop categories, central themes, and a descriptive model.

Results: The physicians described two types of learning: learning associated with studying for Canadian examinations required to remain and practice in the province and learning that was required to succeed at clinical work in a new setting.

What Is the Limit of Atom Encapsulation for Icosahedral Carboranes?

The stability of endohedral carboranes X@{1,n-C2B10H12} (X = Li(+), Be(2+); n = 2, 7, 12) and X@{CB11H12(-)} (X = Li(+), Be(2+)) is studied using electronic structure calculations with the B3LYP/6-311+G(d,p) model. Our calculations suggest that all endohedral compounds are local energy minima; for the exohedral complexes X···cage, the global energy minimum always corresponds to the X atom above a triangular face of the icosahedron. In the latter the X atom is furthest apart from the carbon atoms of the cage.

The difficulty of recruiting speakers for continuing medical education.

Background: Obtaining speakers for various continuing medical education (CME) programs can be a challenging and sometimes frustrating process.

Purpose: The goal of this study was to quantify the difficulty in recruiting speakers for CME.

Methods: A retrospective review of planning documents from three CME programs for family physicians was conducted.