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Duggleby W.D.,University of Alberta | Penz K.L.,Saskatchewan Institute of Applied Science and Technology | Goodridge D.M.,University of Saskatchewan | Wilson D.M.,University of Alberta | And 4 more authors.
BMC Palliative Care | Year: 2010

Background. Transitions often occur suddenly and can be traumatic to both patients with advanced disease and their families. The purpose of this study was to explore the transition experience of older rural persons with advanced cancer and their families from the perspective of palliative home care patients, bereaved family caregivers, and health care professionals. The specific aims were to: (1) describe the experience of significant transitions experienced by older rural persons who were receiving palliative home care and their families and (2) develop a substantive theory of transitions in this population. Methods. Using a grounded theory approach, 27 open-ended individual audio-taped interviews were conducted with six older rural persons with advanced cancer and 10 bereaved family caregivers. Four focus group interviews were conducted with 12 palliative care health care professionals. All interviews were transcribed verbatim, coded, and analyzed using Charmaz's constructivist grounded theory approach. Results. Within a rural context of isolation, lack of information and limited accessibility to services, and values of individuality and community connectedness, older rural palliative patients and their families experienced multiple complex transitions in environment, roles/relationships, activities of daily living, and physical and mental health. Transitions disrupted the lives of palliative patients and their caregivers, resulting in distress and uncertainty. Rural palliative patients and their families adapted to transitions through the processes of "Navigating Unknown Waters". This tentative theory includes processes of coming to terms with their situation, connecting, and redefining normal. Timely communication, provision of information and support networks facilitated the processes. Conclusion. The emerging theory provides a foundation for future research. Significant transitions identified in this study may serve as a focus for improving delivery of palliative and end of life care in rural areas. Improved understanding of the transitions experienced by advanced cancer palliative care patients and their families, as well as the psychological processes involved in adapting to the transitions, will help health care providers address the unique needs of this vulnerable population. © 2010 Duggleby et al; licensee BioMed Central Ltd.


Rayne S.,Chemologica Research | Forest K.,Saskatchewan Institute of Applied Science and Technology
Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering | Year: 2014

The air-water partition coefficient (Kaw) of perfluoro-2-methyl-3-pentanone (PFMP) was estimated using the G4MP2/G4 levels of theory and the SMD solvation model. A suite of 31 fluorinated compounds was employed to calibrate the theoretical method. Excellent agreement between experimental and directly calculated Kaw values was obtained for the calibration compounds. The PCM solvation model was found to yield unsatisfactory Kaw estimates for fluorinated compounds at both levels of theory. The HENRYWIN Kaw estimation program also exhibited poor Kaw prediction performance on the training set. Based on the resulting regression equation for the calibration compounds, the G4MP2-SMD method constrained the estimated Kaw of PFMP to the range 5-8 × 10 -6 M atm-1. The magnitude of this Kaw range indicates almost all PFMP released into the atmosphere or near the land-atmosphere interface will reside in the gas phase, with only minor quantities dissolved in the aqueous phase as the parent compound and/or its hydrate/hydrate conjugate base. Following discharge into aqueous systems not at equilibrium with the atmosphere, significant quantities of PFMP will be present as the dissolved parent compound and/or its hydrate/hydrate conjugate base. © 2014 Copyright © Taylor & Francis Group, LLC.


Rayne S.,Chemologica Research | Forest K.,Saskatchewan Institute of Applied Science and Technology
Computational and Theoretical Chemistry | Year: 2014

The thermodynamic properties of chemical reactions proposed to occur during the ozonation of bromide containing waters were examined via high-level G4MP2 and G4 composite theoretical methods with the SMD, PCM, and CPCM solvation models. Enthalpies and free energies of reaction for the sequential oxidation of bromide to bromate and related reactions were determined under standard state conditions. For a select subset of reactions where entropic changes were significant, the effects of varying temperature in the range of 0-100°C were also considered. Based on the current work, previously proposed BrOO-, BrOOO-, and BrO4- intermediates thought to exist during the bromide ozonation process are called into question. Similarly, bromide oxidation reactions involving Br2O4, BrOH-, and HO2Br appear to be speculative. Analogous to the chloramines, the aqueous phase production of bromamines from hypobromous acid and ammonia is predicted to be highly energetically favorable. © 2014 Elsevier B.V.


Rayne S.,Chemologica Research | Forest K.,Saskatchewan Institute of Applied Science and Technology
Journal of Environmental Science and Health - Part A Toxic/Hazardous Substances and Environmental Engineering | Year: 2014

A high-level gas and aqueous phase theoretical thermodynamic study was conducted on the primary and related chemical reactions which occur during chloramination for water treatment using the G4MP2, G4, and W1BD composite methods with the SMD, PCM, and CPCM solvation models. The standard state (298.15 K, 1 atm or 1M) formation of mono-, di-, and tri-chloramines from their precursors via hypochlorous acid chlorination is substantially exothermic and exergonic in both the gas and aqueous phases. The excellent agreement between experimental and theoretical values for a range of structural and thermodynamic calculations on a suite of calibration compounds suggests that the G4MP2, G4, and W1BD calculations meet or exceed criteria for thermochemical accuracy. The temperature influence on the thermodynamics of chloramine formation is projected to be negligible regardless of phase between 0 and 100°C. Additional thermodynamic calculations were undertaken on associated chloramination reactions involving the disproportionation of monochloramine, the decomposition of di- and tri-chloramine, and the reactions of trichloramine with ammonia and dichloramine. The results from these investigations not only provide a better understanding of the reaction thermodynamics, they also allow for a more rigorous interpretation of proposed chloramination mechanisms. © 2014 Copyright Taylor & Francis Group, LLC.


Rayne S.,Chemologica Research | Forest K.,Saskatchewan Institute of Applied Science and Technology
Computational and Theoretical Chemistry | Year: 2011

Singlet-triplet (S0→T1) well-to-well (WWES-T) and vertical (VES-T) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2-6) were estimated using various semiempirical, Hartree-Fock (HF), density functional (DFT), and second order Moller-Plesset perturbation theory methods with the assumption of a closed-shell singlet state. Significant model chemistry dependent variability in theoretically obtained WWES-T/VES-T is evident for the rectangular graphene nanoribbons. With the exception of the B2PLYP density functional (which, along with the mPW2PLYP functional, combines exact HF exchange with an MP2-like correlation to the DFT calculation), all DFT, semiempirical, and HF methods investigated predict the onset of a negative WWES-T/VES-T (ground state triplet) starting somewhere between the [4×3] through [4×6] derivatives, with most functionals predicting a transition from a singlet to triplet ground state between the [4×4] and [4×5] rectangular graphene nanoribbons. Consistent with previous work on the n-acene series, MP2 WWES-T/VES-T estimates have a significant positive systematic bias and HF estimates have substantial negative systematic biases. Extrapolation of the B2PLYP results, which are in excellent agreement with prior FPA-QZ VES-T estimates, for any [m×n] rectangular graphene nanoribbon derivatives predicts a vanishingly small singlet-triplet gap at the polymeric limit (m→∞ and/or n→∞). © 2011 Elsevier B.V.


Rayne S.,Ecologica Research | Forest K.,Okanagan College | Forest K.,Saskatchewan Institute of Applied Science and Technology
Computational and Theoretical Chemistry | Year: 2011

Singlet-triplet (S0-T1) well-to-well (WWES-T) and adiabatic (AES-T) excitation energies of benzene and the linear polyacenes naphthalene through decacene were estimated using a range of density functional theory (DFT) methods and basis sets along with the assumption of a closed-shell singlet state. Via single exponential decay regression based extrapolations to the polymeric limit, significant variability in theoretically obtained WWES-T/AES-T predicted for longer polyacenes is evident that is primarily dependent on the model chemistry employed, with minor variations due to basis set incompleteness and zero-point energy (ZPE) corrections. With the exception of the B2PLYPD density functional (which, along with the mPW2PLYPD functional, combines exact HF exchange with an MP2-like correlation to the DFT calculation), all DFT methods investigated predict a negative WWES-T/AES-T (ground state triplet) at the polymer limit, with most functionals predicting a transition from a singlet to triplet ground state between octacene and decacene. Extrapolation of the B2PLYPD results predicts a vanishingly small singlet-triplet gap at the polymeric limit for an infinitely long homolog. Hartree-Fock calculations significantly underestimate the polyacene WWES-T/AES-T, whereas MPn methods overestimate the singlet-triplet gap but display a convergence toward experimental values with increasing truncation order and substitutions. The B2PLYPD and mPW2PLYPD functionals appear to balance the WWES-T/AES-T underestimating tendency of HF/DFT methods for longer polyacenes against the propensity for MPn methods to overestimate the WWES-T/AES-T for these compounds, and predict all acenes from benzene through decacene will be ground state singlets with positive singlet-triplet gaps. © 2011 Elsevier B.V.


Grant L.G.,Saskatchewan Institute of Applied Science and Technology | Oliffe J.L.,University of British Columbia | Johnson J.L.,University of British Columbia | Bottorff J.L.,University of British Columbia
Qualitative Health Research | Year: 2014

Smoke-free grounds policies (SFGPs) were introduced to inpatient psychiatric hospital settings to improve health among patients, staff, and visitors. We conducted an ethnographic study in Northern British Columbia, Canada, to describe how the implementation of SFGPs is affected by institutional cultures. Data reported here included participant observation, document review, informal discussions (n = 11), and interviews with health care professionals (HCPs; n = 19) and staff (n = 2) at two hospitals. We used iterative and inductive processes to derive thematic findings. Findings related to HCPs illustrate how local contexts and cultural factors affect SFGP implementation. These factors included individual beliefs and attitudes, the influence of group norms, leadership and consensus building, and locale-specific norms. Strong, consultative leadership, in which leaders solicited input from and long-term support of people most directly responsible for policy implementation, was key to success. © The Author(s) 2014.


Rayne S.,Chemologica Research | Forest K.,Saskatchewan Institute of Applied Science and Technology
Computational and Theoretical Chemistry | Year: 2012

The gas phase (298.15K, 1atm) isomerization energies (ΔisomE(g)) of various tetra-substituted (hydro, chloro, bromo, methyl, ethynyl, cyano, tert-butyl, and tetrakis(trimethylsilyl)) tetrahedranes to their corresponding 1,3-cyclobutadienes were investigated with a broad range of model chemistries (Hartree-Fock, density functional, Moller-Plesset perturbation, composite, coupled cluster, and quadratic configuration interaction methods) and Pople-/Ahlrichs-/Dunning-type basis sets. Substantial model chemistry dependent ΔisomE(g) variability was found for all tetrahedrane/1,3-cyclobutadiene derivatives. Basis set influences on ΔisomE(g) variability were modest and less influential than the choice of model chemistry. Several density functionals previously found to provide excellent ΔisomE(g) prediction performance for a broad range of small and large organic compounds demonstrated poor capability when applied to the tetrahedrane/1,3-cyclobutadiene isomerizations. © 2011 Elsevier B.V..


Rayne S.,Chemologica Research | Forest K.,Saskatchewan Institute of Applied Science and Technology
Computational and Theoretical Chemistry | Year: 2012

Singlet-triplet excitation energies (E S-T) were calculated for the phenyl, 1-naphthyl, and 2-naphthyl cations using a broad range of model chemistries, including semiempirical, Hartree-Fock, density functional, Moller-Plesset perturbation, composite, coupled cluster, and quadratic configuration interaction methods and various basis sets. Substantial model chemistry dependent E S-T results were obtained for all three cations with correspondingly minimal basis set size effects. G4/G4MP2 composite method well-to-well (and adiabatic) E S-T for the phenyl, 1-naphthyl, and 2-naphthyl cations are 101.9/102.3 (101.7/102.0), 20.4/18.8 (19.3/17.8), and 21.6/21.4 (20.8/20.7)kJ/mol, respectively. All composite methods predict a substantially positive E S-T for the 1- and 2-naphthyl cations, and are in both quantitative and qualitative disagreement with many other model chemistries (particularly density functionals such as B3LYP) in estimating both the magnitude and sign of the singlet-triplet excitation energy for the 1- and 2-naphthyl cations. Composite method approaches suggest both the 1- and 2-naphthyl cations are ground state singlets with sufficiently large E S-T such that the population of the corresponding triplet state should be negligible, and thereby non-observable, where experimental conditions operate under thermodynamic control. © 2012 Elsevier B.V..


Barss K.S.,Saskatchewan Institute of Applied Science and Technology
Journal of Holistic Nursing | Year: 2012

Literature across health care disciplines has come to acknowledge spiritual care as integral to holistic health promotion. However, caregivers often continue to be reluctant to explore the spiritual dimension of health with their clients. In order to help caregivers feel more prepared to offer spiritual care, the author has drawn upon the interdisciplinary literature to develop the T.R.U.S.T. Model for Inclusive Spiritual Care. This article introduces the T.R.U.S.T. Model and its foundational concept of 'inclusive spiritual care': relevant, non-intrusive care which tends to the spiritual dimension of health by addressing universal spiritual needs, honoring unique spiritual worldviews, and helping individuals to explore and mobilize factors that can help them gain/re-gain a sense of trust in order to promote optimum healing. The article also describes the T.R.U.S.T. Model's origins, underlying assumptions, and its non-prescriptive outline for exploring five topics: 'Traditions', 'Reconciliation', 'Understandings', 'Searching', and 'Teachers'. Guidelines are included for using T.R.U.S.T. to enhance holistic health care, with an emphasis on its use in holistic nursing practice. © 2012 American Holistic Nurses Association.

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