Towards standard methods for benchmark quality ab initio thermochemistry --- W1 and W2 theory

Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1) theory, yields a mean absolute error of 0.30 kcal/mol and includes only a single, molecule-independent, empirical parameter. It requires CCSD (coupled cluster with all single and double substitutions) calculations in $spdf$ and $spdfg$ basis sets, while CCSD(T) [i.e. CCSD with a quasiperturbative treatment of connected triple excitations] calculations are only required in $spd$ and $spdf$ basis sets. On workstation computers and using conventional coupled cluster algorithms, systems as large as benzene can be treated, while larger systems are feasible using direct coupled cluster methods. The more rigorous scheme, W2 (Weizmann-2) theory, contains no empirical parameters at all and yields a mean absolute error of 0.23 kcal/mol, which is lowered to 0.18 kcal/mol for molecules dominated by dynamical correlation. It involves CCSD calculations in $spdfg$ and $spdfgh$ basis sets and CCSD(T) calculations in $spdf$ and $spdfg$ basis sets. On workstation computers, molecules with up to three heavy atoms can be treated using conventional coupled cluster algorithms, while larger systems can still be treated using a direct CCSD code. Both schemes include corrections for scalar relativistic effects, which are found to be vital for accurate results on second-row compounds.Comment: J. Chem. Phys., in press; text 30 pages RevTeX; tables 10 pages, HTML and PostScript versions both included Reason for replacement: fixed typos in Table II in proo

Measuring industry-science links through inventor-author relations: A profiling method

In this pilot study we examine the performance of text-based profiling in recovering a set of validated inventor-author links. In a first step we match patents and publications solely based on their similarity in content. Next, we compare inventor and author names on the highest ranked matches for the occurrence of name matches. Finally, we compare these candidate matches with the names listed in a validated set of inventor-author names. Our text-based profile methodology performs significantly better than a random matching of patents and publications, suggesting that text-based profiling is a valuable complementary tool to the name searches used in previous studies.innovation; industry-science links; text-based profiling;

HDAC-mediated control of ERK- and PI3K-dependent TGF-β-induced extracellular matrix-regulating genes

Histone deacetylases (HDACs) regulate the acetylation of histones in the control of gene expression. Many non-histone proteins are also targeted for acetylation, including TGF-ß signalling pathway components such as Smad2, Smad3 and Smad7. Our studies in mouse C3H10T1/2 fibroblasts suggested that a number of TGF-ß-induced genes that regulate matrix turnover are selectively regulated by HDACs. Blockade of HDAC activity with trichostatin A (TSA) abrogated the induction of a disintegrin and metalloproteinase 12 (Adam12) and tissue inhibitor of metalloproteinases-1 (Timp-1) genes by TGF-ß, whereas plasminogen activator inhibitor-1 (Pai-1) expression was unaffected. Analysis of the activation of cell signalling pathways demonstrated that TGF-ß induced robust ERK and PI3K activation with delayed kinetics compared to the phosphorylation of Smads. The TGF-ß induction of Adam12 and Timp-1 was dependent on such non-Smad signalling pathways and, importantly, HDAC inhibitors completely blocked their activation without affecting Smad signalling. Analysis of TGF-ß-induced Adam12 and Timp-1 expression and ERK/PI3K signalling in the presence of semi-selective HDAC inhibitors valproic acid, MS-275 and apicidin implicated a role for class I HDACs. Furthermore, depletion of HDAC3 by RNA interference significantly down-regulated TGF-ß-induced Adam12 and Timp-1 expression without modulating Pai-1 expression. Correlating with the effect of HDAC inhibitors, depletion of HDAC3 also blocked the activation of ERK and PI3K by TGF-ß. Collectively, these data confirm that HDACs, and in particular HDAC3, are required for activation of the ERK and PI3K signalling pathways by TGF-ß and for the subsequent gene induction dependent on these signalling pathways

Involvement of patients or their representatives in quality management functions in EU hospitals:implementation and impact on patient-centred care strategies

OBJECTIVE: The objective of this study was to describe the involvement of patients or their representatives in quality management (QM) functions and to assess associations between levels of involvement and the implementation of patient-centred care strategies. DESIGN: A cross-sectional, multilevel STUDY DESIGN: that surveyed quality managers and department heads and data from an organizational audit. SETTING: Randomly selected hospitals (n = 74) from seven European countries (The Czech Republic, France, Germany, Poland, Portugal, Spain and Turkey). PARTICIPANTS: Hospital quality managers (n = 74) and heads of clinical departments (n = 262) in charge of four patient pathways (acute myocardial infarction, stroke, hip fracture and deliveries) participated in the data collection between May 2011 and February 2012. MAIN OUTCOME MEASURES: Four items reflecting essential patient-centred care strategies based on an on-site hospital visit: (1) formal survey seeking views of patients and carers, (2) written policies on patients' rights, (3) patient information literature including guidelines and (4) fact sheets for post-discharge care. The main predictors were patient involvement in QM at the (i) hospital level and (ii) pathway level. RESULTS: Current levels of involving patients and their representatives in QM functions in European hospitals are low at hospital level (mean score 1.6 on a scale of 0 to 5, SD 0.7), but even lower at departmental level (mean 0.6, SD 0.7). We did not detect associations between levels of involving patients and their representatives in QM functions and the implementation of patient-centred care strategies; however, the smallest hospitals were more likely to have implemented patient-centred care strategies. CONCLUSIONS: There is insufficient evidence that involving patients and their representatives in QM leads to establishing or implementing strategies and procedures that facilitate patient-centred care; however, lack of evidence should not be interpreted as evidence of no effect

Identifying factors likely to influence compliance with diagnostic imaging guideline recommendations for spine disorders among chiropractors in North America: a focus group study using the Theoretical Domains Framework

Background: The Theoretical Domains Framework (TDF) was developed to investigate determinants of specific clinical behaviors and inform the design of interventions to change professional behavior. This framework was used to explore the beliefs of chiropractors in an American Provider Network and two Canadian provinces about their adherence to evidence-based recommendations for spine radiography for uncomplicated back pain. The primary objective of the study was to identify chiropractors’ beliefs about managing uncomplicated back pain without xrays and to explore barriers and facilitators to implementing evidence-based recommendations on lumbar spine xrays. A secondary objective was to compare chiropractors in the United States and Canada on their beliefs regarding the use of spine x-rays. Methods: Six focus groups exploring beliefs about managing back pain without x-rays were conducted with a purposive sample. The interview guide was based upon the TDF. Focus groups were digitally recorded, transcribed verbatim, and analyzed by two independent assessors using thematic content analysis based on the TDF. Results: Five domains were identified as likely relevant. Key beliefs within these domains included the following: conflicting comments about the potential consequences of not ordering x-rays (risk of missing a pathology, avoiding adverse treatment effects, risks of litigation, determining the treatment plan, and using x-ray-driven techniques contrasted with perceived benefits of minimizing patient radiation exposure and reducing costs; beliefs about consequences); beliefs regarding professional autonomy, professional credibility, lack of standardization, and agreement with guidelines widely varied (social/professional role & identity); the influence of formal training, colleagues, and patients also appeared to be important factors (social influences); conflicting comments regarding levels of confidence and comfort in managing patients without x-rays (belief about capabilities); and guideline awareness and agreements (knowledge). Conclusions: Chiropractors’ use of diagnostic imaging appears to be influenced by a number of factors. Five key domains may be important considering the presence of conflicting beliefs, evidence of strong beliefs likely to impact the behavior of interest, and high frequency of beliefs. The results will inform the development of a theorybased survey to help identify potential targets for behavioral-change strategies

Is having quality as an item on the executive board agenda associated with the implementation of quality management systems in European hospitals: a quantitative analysis.

OBJECTIVE: To assess whether there is a relationship between having quality as an item on the board's agenda, perceived external pressure (PEP) and the implementation of quality management in European hospitals. DESIGN: A quantitative, mixed method, cross-sectional study in seven European countries in 2011 surveying CEOs and quality managers and data from onsite audits. PARTICIPANTS: One hundred and fifty-five CEOs and 155 quality managers. SETTING: One hundred and fifty-five randomly selected acute care hospitals in seven European countries (Czech Republic, France, Germany, Poland, Portugal, Spain and Turkey). Main outcome measure(s) Three constructs reflecting quality management based on questionnaire and audit data: (i) Quality Management System Index, (ii) Quality Management Compliance Index and (iii) Clinical Quality Implementation Index. The main predictor was whether quality performance was on the executive board's agenda. RESULTS: Discussing quality performance at executive board meetings more often was associated with a higher quality management system score (regression coefficient b = 2.53; SE = 1.16; P = 0.030). We found a trend in the associations of discussing quality performance with quality compliance and clinical quality implementation. PEP did not modify these relationships. CONCLUSIONS: Having quality as an item on the executive board's agenda allows them to review and discuss quality performance more often in order to improve their hospital's quality management. Generally, and as this study found, having quality on the executive board's agenda matters

What is an emerging technology?

There is considerable and growing interest in the emergence of novel technologies, especially from the policy-making perspective. Yet as an area of study, emerging technologies lacks key foundational elements, namely a consensus on what classifies a technology as ’emergent’ and strong research designs that operationalize central theoretical concepts. The present paper aims to fill this gap by developing a definition of ’emerging technologies’ and linking this conceptual effort with the development of a framework for the operationalisation of technological emergence. The definition is developed by combining a basic understanding of the term and in particular the concept of ’emergence’ with a review of key innovation studies dealing with definitional issues of technological emergence. The resulting definition identifies five attributes that feature in the emergence of novel technologies. These are: (i) radical novelty, (ii) relatively fast growth, (iii) coherence, (iv) prominent impact, and (v) uncertainty and ambiguity. The framework for operationalising emerging technologies is then elaborated on the basis of the proposed attributes. To do so, we identify and review major empirical approaches (mainly in, although not limited to, the scientometric domain) for the detection and study of emerging technologies (these include indicators and trend analysis, citation analysis, co-word analysis, overlay mapping, and combinations thereof) and elaborate on how these can be used to operationalise the different attributes of emergence

TXTGate: profiling gene groups with text-based information

We implemented a framework called TXTGate that combines literature indices of selected public biological resources in a flexible text-mining system designed towards the analysis of groups of genes. By means of tailored vocabularies, term- as well as gene-centric views are offered on selected textual fields and MEDLINE abstracts used in LocusLink and the Saccharomyces Genome Database. Subclustering and links to external resources allow for in-depth analysis of the resulting term profiles