49 research outputs found
Influence of the OH groups of hydroxylated rutile (110) surface on the Lewis acidity: an investigation of CO adsorption by quantum-mechanical simulations
Health related quality of life in colorectal cancer patients: state of the art
Proceedings of the 26th National Congress of the Italian Society of Geriatric Surgery
Silvestro Canonico, Bruno Amato and Alessandro Puzziello
This supplement has not been sponsored. The source of funding used to cover open access publication charges is declared by the authors in each article. Articles have undergone the journal's standard review process for supplements. The supplement editors declare they have no competing interests.
Conference
26th National Congress of the Italian Society of Geriatric Surgery
19-22 June 2013
Naples, ItalyBACKGROUND: Colorectal cancer (CRC) is the third most commonly diagnosed cancer in males and the second in females with a progressive increase in prevalence in industrialized countries. The loss of health due to the cancer and/or the consequence of the treatment may result in psychophysical, functional and social impairment; all of these affect health-related quality of life (QoL). DESCRIPTION: The most frequently CRC-specific QoL questionnaires is the FACT-C. QoL is not only important for the well-being of cancer patient but it also influences survival and response to therapy. Many studies investigated various determinants involved in the assessment of QoL in CRC, suggesting that symptoms, surgical procedures and the number of comorbidity significantly affected QoL. CONCLUSION: Despite that CRC patients have a relatively good QoL compared with the general population, a wide range of intervention could be undertaken to improve their QoL. The finding of this review may be useful for cancer clinicians in taking therapy and surveillance-related decisions. However, future research should be directed to large-scale prospective studies using well validated QoL instruments to facilitate comparison of results.Funding for this article has come from University funds.S
Understanding the complex organisational processes that help and hinder creativity and innovation
This study looks at the topics of creativity and innovation and how they are experienced as ordinary, everyday work. In business publications there is much hype and hope around the words “creativity” and “innovation”, but there is also a limited understanding of how creativity and innovation are enacted in organisations. Consequently, academics have stressed the need for ‘opening the black box’ of the firm and understanding how innovation really works (Birdi et al, 2003). This research uses the Complex Responsive Processes approach to understand the ordinary, everyday experiences of people involved in work which was novel for the organisations concerned. I selected three organisational cases from the health and education sectors. I selected these because, in each case, people were working on complex challenges which had no single, obvious solution and which required the generation and development of new and useful ideas. The research makes a novel contribution to knowledge in three ways. First, it has been unusual in that it has extended the application of complex responsive processes to understand the processes which impact on creativity and innovation in the health and education sectors. While complex responsive processes thinking has been applied to these sectors before, to my knowledge, this is the first time it has been applied to understand processes impacting on creativity and innovation in these sectors. Second, this research finds a pattern of dynamics between trust and a paradoxical concept of diversity, comprising both sufficient difference and sufficient common-ground between organizational members. In this research, trust was a necessary foundation for the exploration of ideas. However, for risks to be taken and ideas to be implemented, in contexts of high uncertainty and risk, trust alone was insufficient. The quality of conversational life flourished where both trust and diversity were present. Finally, this research makes a methodological contribution through using Stacey’s five areas for focusing attention as a conceptual framework. The use of this framework helps provide a depth of compelling detail and insights which would not have been obtained through traditional lenses from the domains of creativity and innovation. This is the first time this framework for focusing attention has been applied in this way to understanding creativity and innovation in empirical settings.EThOS - Electronic Theses Online ServiceGBUnited Kingdo
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH2ClF, HCFC-31) was carried out in the range 200-6200 cm(-1). The assignment of the absorption features in terms of fundamental, overtone, combination, and hot bands was performed on the medium-resolution (up to 0.2 cm(-1)) Fourier transform infrared spectra. From the absorption cross section spectra accurate values of the integrated band intensities were derived and the global warming potential of this compound was estimated, thus obtaining values of 323, 83, and 42 on a 20-, 100-, and 500-year horizon, respectively. The set of spectroscopic parameters here presented provides the basic data to model the atmospheric behavior of this greenhouse gas. In addition, the obtained vibrational properties were used to benchmark the predictions of state-of-the-art quantum-chemical computational strategies. Extrapolated complete basis set limit values for the equilibrium geometry and harmonic force field were obtained at the coupled-cluster singles and doubles level of theory augmented by a perturbative treatment of triple excitations, CCSD(T), in conjunction with a hierarchical series of correlation-consistent basis sets (cc-pVnZ, with n = T, Q, and 5), taking also into account the core-valence correlation effects and the corrections due to diffuse (aug) functions. To obtain the cubic and quartic semi-diagonal force constants, calculations employing second-order Moller-Plesset perturbation (MP2) theory, the double-hybrid density functional B2PLYP as well as CCSD(T) were performed. For all anharmonic force fields the performances of two different perturbative approaches in computing the vibrational energy levels (i.e., the generalized second order vibrational treatment, GVPT2, and the recently proposed hybrid degeneracy corrected model, HDCPT2) were evaluated and the obtained results allowed us to validate the spectroscopic predictions yielded by the HDCPT2 approach. The predictions of the deperturbed second-order perturbation approach, DVPT2, applied to the computation of infrared intensities beyond the double-harmonic approximation were compared to the accurate experimental values here determined. Anharmonic DFT and MP2 corrections to CCSD(T) intensities led to a very good agreement with the absorption cross section measurements over the whole spectral range here analysed. (C) 2013 AIP Publishing LLC
DFT calculations of carbon monoxide adsorbed on anatase TiO2 (101) and (001)surfaces: correlation between the binding energy and the CO stretching frequency
The adsorption of carbon monoxide (CO) on anatase (101) and (001) surfaces was simulated using periodic density
functional theory calculations. The surface Lewis acidity was evaluated by computing the binding energy and the adsorbed
CO stretching frequency at surface coverages equal to 1 and 0.25 monolayer (ML). The obtained results, in agreement with
the experimental data, indicate that the Ti cation of the (101) surface is more electrophilic than that of the (001) surface,
corresponding to a larger surface Lewis acidity. A nearly linear correlation between the calculated binding energy and the CO stretching frequency was found for the first time at the computational level. The effects of slab relaxation on the two surfaces were also investigated and an opposite behaviour was found for the two parameters
Insights into the adsorption of CH2BrF on anatase TiO2(101) surface through DFT modelling
Bromofluoromethane (CH2BrF), considered a potential candidate to replace CFCs in many applications, generates serious problems about its effect on the ozone layer degradation and human effects. The adsorption of the compound on TiO2 is a key step for its decomposition through heterogeneous photocatalysis. Here, we investigated the energetics involved in the adsorption of CH2BrF on the anatase TiO2 (101) surface through detailed DFT analysis. Based on previous experimental results, the adsorbate-substrate geometry was modelled by simulating the acid-base interaction between the Br atom and the surface Ti ion and an H-bond between the CH2 group and the surface O ion. The adsorption was investigated at different surface coverages and periodicities in order to quantify and rationalise the lateral effects between co-adsorbed molecules and to estimate the interaction, distortion and binding energies in the limit of an isolated adsorbed molecule, i.e. in the limit of low coverage. The obtained constants indicate a strong repulsion due to the Br-Br interaction and a moderate attraction arising from the Br-H interaction. Then, at a given surface coverage, the most stable configuration involves the adsorption of the molecule through maximisation of the Br-Br distance and minimization of the Br-H distance. The lateral effects differ from those observed for chlorofluoromethane since the effects due to the Br-Br repulsion are stronger than those arising from the Cl-Cl repulsion. This behaviour suggests that the lateral effects cannot be generalised for a particular class of compounds, like as CH2XF, and a rigorous analysis should be always done in order to better rationalise the experimental data, to predict the most stable configuration under given experimental surface coverages and to provide the data for successive Monte Carlo simulations